2-[[(2S)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[(1S)-1-phenylethyl]benzamide

C25H25ClN2O2S — CID 92672042

IUPAC2-[[(2S)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[(1S)-1-phenylethyl]benzamide
SMILESCC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C25H25ClN2O2S/c1-3-23(31-20-15-13-19(26)14-16-20)25(30)28-22-12-8-7-11-21(22)24(29)27-17(2)18-9-5-4-6-10-18/h4-17,23H,3H2,1-2H3,(H,27,29)(H,28,30)/t17-,23-/m0/s1
InChIKeyAYGUQEXBFYARHD-SBUREZEXSA-N
MW453.01 g/mol
LogP6.34
Rot. Bonds8

About 2-[[(2S)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[(1S)-1-phenylethyl]benzamide

2-[[(2S)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 92672042) has the molecular formula C25H25ClN2O2S and a molecular weight of 453.01 g/mol. Its IUPAC name is 2-[[(2S)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name2-[[(2S)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[(1S)-1-phenylethyl]benzamide
PubChem CID92672042
Molecular FormulaC25H25ClN2O2S
Molecular Weight453.01 g/mol
Exact Mass452.13
IUPAC Name2-[[(2S)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[(1S)-1-phenylethyl]benzamide
SMILESCC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C25H25ClN2O2S/c1-3-23(31-20-15-13-19(26)14-16-20)25(30)28-22-12-8-7-11-21(22)24(29)27-17(2)18-9-5-4-6-10-18/h4-17,23H,3H2,1-2H3,(H,27,29)(H,28,30)/t17-,23-/m0/s1
InChIKeyAYGUQEXBFYARHD-SBUREZEXSA-N
XLogP6.34
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.01
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-butan-2-yl]-2-[[(2S)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]benzamide
CID 28570718
2-[[(2S)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 2194523
2-[2-(4-chlorophenyl)sulfanylbutanoylamino]-N-(2-methylpropyl)benzamide
CID 46771617
N-[(1S)-1-phenylethyl]-2-[[(2S)-2-phenylsulfanylpropanoyl]amino]benzamide
CID 126117121
(2R)-2-(4-chlorophenyl)sulfanyl-N-(2-ethylsulfanylphenyl)butanamide
CID 92673326
2-(4-chlorophenyl)sulfanyl-N-(2-fluorophenyl)butanamide
CID 43916012
2-[[(2S)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 94018644
2-(4-chlorophenyl)sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide
CID 43876067
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]butanamide
CID 28565969
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(ethylamino)benzamide
CID 81356651
(2R)-2-(4-chlorophenyl)sulfanyl-N-propan-2-ylbutanamide
CID 30392493
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]butanamide
CID 92684645

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
The IUPAC name of 2-[[(2S)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[(1S)-1-phenylethyl]benzamide (CID 92672042) is 2-[[(2S)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[(1S)-1-phenylethyl]benzamide.
What is the SMILES notation for 2-[[(2S)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
The canonical SMILES for 2-[[(2S)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[(1S)-1-phenylethyl]benzamide is CC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1.
What is the InChIKey of 2-[[(2S)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
The InChIKey is AYGUQEXBFYARHD-SBUREZEXSA-N. The full InChI is InChI=1S/C25H25ClN2O2S/c1-3-23(31-20-15-13-19(26)14-16-20)25(30)28-22-12-8-7-11-21(22)24(29)27-17(2)18-9-5-4-6-10-18/h4-17,23H,3H2,1-2H3,(H,27,29)(H,28,30)/t17-,23-/m0/s1.
What are the key properties of 2-[[(2S)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
2-[[(2S)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 453.01 g/mol, XLogP of 6.34, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 92672042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).