(2S)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide

C21H26ClNO2S — CID 94019240

IUPAC(2S)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
SMILESCOc1ccc([C@H](CC(C)C)NC(=O)[C@H](C)Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H26ClNO2S/c1-14(2)13-20(16-5-9-18(25-4)10-6-16)23-21(24)15(3)26-19-11-7-17(22)8-12-19/h5-12,14-15,20H,13H2,1-4H3,(H,23,24)/t15-,20-/m0/s1
InChIKeyNMSCPLMENBBXBS-YWZLYKJASA-N
MW391.96 g/mol
LogP5.73
Rot. Bonds8

About (2S)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide

(2S)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide (PubChem CID 94019240) has the molecular formula C21H26ClNO2S and a molecular weight of 391.96 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
PubChem CID94019240
Molecular FormulaC21H26ClNO2S
Molecular Weight391.96 g/mol
Exact Mass391.14
IUPAC Name(2S)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
SMILESCOc1ccc([C@H](CC(C)C)NC(=O)[C@H](C)Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H26ClNO2S/c1-14(2)13-20(16-5-9-18(25-4)10-6-16)23-21(24)15(3)26-19-11-7-17(22)8-12-19/h5-12,14-15,20H,13H2,1-4H3,(H,23,24)/t15-,20-/m0/s1
InChIKeyNMSCPLMENBBXBS-YWZLYKJASA-N
XLogP5.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.96
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)sulfanyl-N-[1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 46771833
(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 94012975
(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-phenylsulfanylpropanamide
CID 94027318
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 92673492
(2S)-2-(4-methoxyphenyl)sulfanyl-N-[(1S)-1-(4-methylphenyl)propyl]propanamide
CID 94019397
N-(1-amino-4-methylpentan-2-yl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 119585532
(2S)-2-(4-methoxyphenyl)sulfanyl-N-[(1S)-1-phenylpropyl]propanamide
CID 28572284
(E)-3-(4-chlorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]prop-2-enamide
CID 28579102
N-[1-(3-chlorophenyl)propyl]-2-(4-methoxyphenyl)sulfanylpropanamide
CID 60506394
(2R)-N-[(1S)-3-methyl-1-phenylbutyl]-2-phenylsulfanylpropanamide
CID 93487870
(2R)-2-benzylsulfanyl-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 94015865
2-(4-methoxyphenyl)sulfanyl-N-(1-phenylbutyl)propanamide
CID 60518630

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide?
The IUPAC name of (2S)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide (CID 94019240) is (2S)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide?
The canonical SMILES for (2S)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide is COc1ccc([C@H](CC(C)C)NC(=O)[C@H](C)Sc2ccc(Cl)cc2)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide?
The InChIKey is NMSCPLMENBBXBS-YWZLYKJASA-N. The full InChI is InChI=1S/C21H26ClNO2S/c1-14(2)13-20(16-5-9-18(25-4)10-6-16)23-21(24)15(3)26-19-11-7-17(22)8-12-19/h5-12,14-15,20H,13H2,1-4H3,(H,23,24)/t15-,20-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide?
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide has a molecular weight of 391.96 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide is sourced from PubChem (CID 94019240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).