(2S)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]butanamide

C21H26ClNOS — CID 28565969

IUPAC(2S)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]butanamide
SMILESCC[C@H](Sc1ccc(Cl)cc1)C(=O)N[C@@H](CC(C)C)c1ccccc1
InChIInChI=1S/C21H26ClNOS/c1-4-20(25-18-12-10-17(22)11-13-18)21(24)23-19(14-15(2)3)16-8-6-5-7-9-16/h5-13,15,19-20H,4,14H2,1-3H3,(H,23,24)/t19-,20-/m0/s1
InChIKeyGVIBSYJZXUZTAB-PMACEKPBSA-N
MW375.97 g/mol
LogP6.11
Rot. Bonds8

About (2S)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]butanamide

(2S)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]butanamide (PubChem CID 28565969) has the molecular formula C21H26ClNOS and a molecular weight of 375.97 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]butanamide
PubChem CID28565969
Molecular FormulaC21H26ClNOS
Molecular Weight375.97 g/mol
Exact Mass375.14
IUPAC Name(2S)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]butanamide
SMILESCC[C@H](Sc1ccc(Cl)cc1)C(=O)N[C@@H](CC(C)C)c1ccccc1
InChIInChI=1S/C21H26ClNOS/c1-4-20(25-18-12-10-17(22)11-13-18)21(24)23-19(14-15(2)3)16-8-6-5-7-9-16/h5-13,15,19-20H,4,14H2,1-3H3,(H,23,24)/t19-,20-/m0/s1
InChIKeyGVIBSYJZXUZTAB-PMACEKPBSA-N
XLogP6.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.97
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(4-chlorophenyl)sulfanyl-N-propan-2-ylbutanamide
CID 30392493
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(1R)-1-(4-methylphenyl)propyl]butanamide
CID 28631748
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]butanamide
CID 92684645
(2R)-N-[(1S)-3-methyl-1-phenylbutyl]-2-phenylsulfanylpropanamide
CID 93487870
2-(4-chlorophenyl)sulfanyl-N-[1-(3,4-dimethylphenyl)propyl]butanamide
CID 132656541
2-[[(2S)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 92672042
N-(2-benzylsulfanylethyl)-2-(4-chlorophenyl)sulfanylbutanamide
CID 43905507
(2S)-2-(2-phenylsulfanylbutanoylamino)propanoic acid
CID 119942887
2-(4-chlorophenyl)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 28567050
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 94019240
2-(4-chlorophenyl)sulfanyl-N-[1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 46771833
(2R)-2-(4-chlorophenyl)sulfanyl-N-[4-(phenylsulfanylmethyl)phenyl]butanamide
CID 28635750

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]butanamide?
The IUPAC name of (2S)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]butanamide (CID 28565969) is (2S)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]butanamide.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]butanamide?
The canonical SMILES for (2S)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]butanamide is CC[C@H](Sc1ccc(Cl)cc1)C(=O)N[C@@H](CC(C)C)c1ccccc1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]butanamide?
The InChIKey is GVIBSYJZXUZTAB-PMACEKPBSA-N. The full InChI is InChI=1S/C21H26ClNOS/c1-4-20(25-18-12-10-17(22)11-13-18)21(24)23-19(14-15(2)3)16-8-6-5-7-9-16/h5-13,15,19-20H,4,14H2,1-3H3,(H,23,24)/t19-,20-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]butanamide?
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]butanamide has a molecular weight of 375.97 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]butanamide is sourced from PubChem (CID 28565969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).