(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(1R)-1-(4-methylphenyl)propyl]propanamide

C21H27NO3S — CID 94011925

IUPAC(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(1R)-1-(4-methylphenyl)propyl]propanamide
SMILESCC[C@@H](NC(=O)[C@H](C)Sc1ccc(OC)c(OC)c1)c1ccc(C)cc1
InChIInChI=1S/C21H27NO3S/c1-6-18(16-9-7-14(2)8-10-16)22-21(23)15(3)26-17-11-12-19(24-4)20(13-17)25-5/h7-13,15,18H,6H2,1-5H3,(H,22,23)/t15-,18+/m0/s1
InChIKeyLOBRZRAPVBMOCD-MAUKXSAKSA-N
MW373.52 g/mol
LogP4.76
Rot. Bonds8

About (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(1R)-1-(4-methylphenyl)propyl]propanamide

(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(1R)-1-(4-methylphenyl)propyl]propanamide (PubChem CID 94011925) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(1R)-1-(4-methylphenyl)propyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(1R)-1-(4-methylphenyl)propyl]propanamide
PubChem CID94011925
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Name(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(1R)-1-(4-methylphenyl)propyl]propanamide
SMILESCC[C@@H](NC(=O)[C@H](C)Sc1ccc(OC)c(OC)c1)c1ccc(C)cc1
InChIInChI=1S/C21H27NO3S/c1-6-18(16-9-7-14(2)8-10-16)22-21(23)15(3)26-17-11-12-19(24-4)20(13-17)25-5/h7-13,15,18H,6H2,1-5H3,(H,22,23)/t15-,18+/m0/s1
InChIKeyLOBRZRAPVBMOCD-MAUKXSAKSA-N
XLogP4.76
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dimethoxyphenyl)sulfanyl-N-(1-phenylpropyl)propanamide
CID 43907587
(2S)-2-(4-methoxyphenyl)sulfanyl-N-[(1S)-1-(4-methylphenyl)propyl]propanamide
CID 94019397
2-(3,4-dimethoxyphenyl)sulfanyl-N-[1-(4-methylphenyl)propyl]acetamide
CID 132761737
(2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 93487492
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 92673492
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(4-methylphenyl)propanamide
CID 94020254
N-[1-(4-methylphenyl)propyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 18189683
(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 94012975
(2S)-2-(4-methoxyphenyl)sulfanyl-N-[(1S)-1-phenylpropyl]propanamide
CID 28572284
(2R)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfanylpropanamide
CID 94012194
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(1R)-1-(3,4-dimethylphenyl)propyl]propanamide
CID 99999779
2-methyl-N-[1-(4-methylphenyl)propyl]butanamide
CID 134024126

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(1R)-1-(4-methylphenyl)propyl]propanamide?
The IUPAC name of (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(1R)-1-(4-methylphenyl)propyl]propanamide (CID 94011925) is (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(1R)-1-(4-methylphenyl)propyl]propanamide.
What is the SMILES notation for (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(1R)-1-(4-methylphenyl)propyl]propanamide?
The canonical SMILES for (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(1R)-1-(4-methylphenyl)propyl]propanamide is CC[C@@H](NC(=O)[C@H](C)Sc1ccc(OC)c(OC)c1)c1ccc(C)cc1.
What is the InChIKey of (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(1R)-1-(4-methylphenyl)propyl]propanamide?
The InChIKey is LOBRZRAPVBMOCD-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-6-18(16-9-7-14(2)8-10-16)22-21(23)15(3)26-17-11-12-19(24-4)20(13-17)25-5/h7-13,15,18H,6H2,1-5H3,(H,22,23)/t15-,18+/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(1R)-1-(4-methylphenyl)propyl]propanamide?
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(1R)-1-(4-methylphenyl)propyl]propanamide has a molecular weight of 373.52 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(1R)-1-(4-methylphenyl)propyl]propanamide is sourced from PubChem (CID 94011925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).