(2S)-N-benzyl-2-(4-methoxyphenyl)sulfanylpropanamide

C17H19NO2S — CID 8907417

IUPAC(2S)-N-benzyl-2-(4-methoxyphenyl)sulfanylpropanamide
SMILESCOc1ccc(S[C@@H](C)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C17H19NO2S/c1-13(21-16-10-8-15(20-2)9-11-16)17(19)18-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,18,19)/t13-/m0/s1
InChIKeyOWVSWWUKQQNZIQ-ZDUSSCGKSA-N
MW301.41 g/mol
LogP3.49
Rot. Bonds6

About (2S)-N-benzyl-2-(4-methoxyphenyl)sulfanylpropanamide

(2S)-N-benzyl-2-(4-methoxyphenyl)sulfanylpropanamide (PubChem CID 8907417) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is (2S)-N-benzyl-2-(4-methoxyphenyl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-(4-methoxyphenyl)sulfanylpropanamide
PubChem CID8907417
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name(2S)-N-benzyl-2-(4-methoxyphenyl)sulfanylpropanamide
SMILESCOc1ccc(S[C@@H](C)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C17H19NO2S/c1-13(21-16-10-8-15(20-2)9-11-16)17(19)18-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,18,19)/t13-/m0/s1
InChIKeyOWVSWWUKQQNZIQ-ZDUSSCGKSA-N
XLogP3.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(4-methoxyphenyl)methyl]-2-phenylsulfanylpropanamide
CID 6543556
N-[(4-methoxyphenyl)methyl]-2-phenylsulfanylpropanamide
CID 2897100
(2R)-2-(4-methoxyphenyl)sulfanyl-N-[(4-methylphenyl)methyl]propanamide
CID 9063465
(2S)-2-(4-methoxyphenyl)sulfanyl-N-[(3-methylphenyl)methyl]propanamide
CID 92675964
(2R)-N-benzyl-2-naphthalen-2-ylsulfanylpropanamide
CID 7793117
2-benzyl-3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propanoic acid
CID 119233672
1-[(4-methoxyphenyl)methyl]-3-[[(2R)-2-phenylsulfanylpropanoyl]amino]thiourea
CID 9478897
(2S)-2-(4-methoxyphenyl)sulfanyl-N-[(2S)-2-phenylpropyl]propanamide
CID 51546952
(2R)-2-(4-methoxyphenyl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 94013079
N-(2-amino-2-phenylethyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 119527437
N-benzyl-2-(4-methoxyphenyl)propanamide
CID 102432443
N-(2-aminoethyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 119382103

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-(4-methoxyphenyl)sulfanylpropanamide?
The IUPAC name of (2S)-N-benzyl-2-(4-methoxyphenyl)sulfanylpropanamide (CID 8907417) is (2S)-N-benzyl-2-(4-methoxyphenyl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-benzyl-2-(4-methoxyphenyl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-benzyl-2-(4-methoxyphenyl)sulfanylpropanamide is COc1ccc(S[C@@H](C)C(=O)NCc2ccccc2)cc1.
What is the InChIKey of (2S)-N-benzyl-2-(4-methoxyphenyl)sulfanylpropanamide?
The InChIKey is OWVSWWUKQQNZIQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-13(21-16-10-8-15(20-2)9-11-16)17(19)18-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-(4-methoxyphenyl)sulfanylpropanamide?
(2S)-N-benzyl-2-(4-methoxyphenyl)sulfanylpropanamide has a molecular weight of 301.41 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-(4-methoxyphenyl)sulfanylpropanamide is sourced from PubChem (CID 8907417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).