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N-((1S,2S)-2-Amino-1,2-diphenylethyl)-2,3,4,5,6-pentafluorobenzenesulfonamide

N-((1S,2S)-2-Amino-1,2-diphenylethyl)-2,3,4,5,6-pentafluorobenzenesulfonamide - CAS 313342-24-4

Name: N-((1S,2S)-2-Amino-1,2-diphenylethyl)-2,3,4,5,6-pentafluorobenzenesulfonamide
Brand: BOC Sciences
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Inquiry

Catalog Number

BCC-03723

CAS

313342-24-4

Molecular Weight

442.40

Molecular Formula

C20H15F5N2O2S

Product Information

Canonical SMILES

O=S(C1=C(F)C(F)=C(F)C(F)=C1F)(N[C@@H](C2=CC=CC=C2)[C@@H](N)C3=CC=CC=C3)=O

InChI Key

OXFFQNROWDDLTM-OALUTQOASA-N

Solubility

Poorly soluble in Water

Safety Information

Signal Word

Warning

Precautionary Statement

P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P312-P322-P330-P363-P501

Hazard Statements

H302-H312-H332

Physicochemical Properties

Num. heavy atoms

Num. arom. heavy atoms

Fraction Csp3

0.1

Num. rotatable bonds

Num. H-bond acceptors

9.0

Num. H-bond donors

2.0

Molar Refractivity

98.62

TPSA

80.57 Å²

Lipophilicity

Log Po/w (iLOGP)

1.66

Log Po/w (XLOGP3)

3.51

Log Po/w (WLOGP)

6.63

Log Po/w (MLOGP)

4.72

Log Po/w (SILICOS-IT)

4.65

Consensus Log Po/w

4.23

Pharmacokinetics

GI absorption

Low

BBB permeant

P-gp substrate

Yes

CYP1A2 inhibitor

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

CYP2D6 inhibitor

Yes

CYP3A4 Inhibitor

Yes

Log Kp (skin permeation)

-6.51 cm/s

Pharmacokinetics

Lipinski

1.0

Ghose

None

Veber

0.0

Egan

1.0

Muegge

0.0

Bioavailability Score

0.55

Medicinal Chemistry

PAINS

0.0 alert

Brenk

2.0 alert: heavy_metal

Leadlikeness

No; 1 violation:MW<2.0

Synthetic Accessibility

3.82

The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

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The dilution calculator equation

Concentration _(start) × Volume _(start) = Concentration _(final) × Volume _(final)

This equation is commonly abbreviated as: C₁V₁ = C₂V₂

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N-((1S,2S)-2-Amino-1,2-diphenylethyl)-2,3,4,5,6-pentafluorobenzenesulfonamide - CAS 313342-24-4

Product Information

Safety Information

Physicochemical Properties

Lipophilicity

Pharmacokinetics

Pharmacokinetics

Medicinal Chemistry

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