N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylsulfanylpropanamide

C21H27NO2S — CID 92675238

IUPACN-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylsulfanylpropanamide
SMILESCOc1ccc([C@H](CC(C)C)NC(=O)CCSc2ccccc2)cc1
InChIInChI=1S/C21H27NO2S/c1-16(2)15-20(17-9-11-18(24-3)12-10-17)22-21(23)13-14-25-19-7-5-4-6-8-19/h4-12,16,20H,13-15H2,1-3H3,(H,22,23)/t20-/m0/s1
InChIKeyWHLSFXOFQBIAJA-FQEVSTJZSA-N
MW357.52 g/mol
LogP5.08
Rot. Bonds9

About N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylsulfanylpropanamide

N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylsulfanylpropanamide (PubChem CID 92675238) has the molecular formula C21H27NO2S and a molecular weight of 357.52 g/mol. Its IUPAC name is N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylsulfanylpropanamide
PubChem CID92675238
Molecular FormulaC21H27NO2S
Molecular Weight357.52 g/mol
Exact Mass357.18
IUPAC NameN-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylsulfanylpropanamide
SMILESCOc1ccc([C@H](CC(C)C)NC(=O)CCSc2ccccc2)cc1
InChIInChI=1S/C21H27NO2S/c1-16(2)15-20(17-9-11-18(24-3)12-10-17)22-21(23)13-14-25-19-7-5-4-6-8-19/h4-12,16,20H,13-15H2,1-3H3,(H,22,23)/t20-/m0/s1
InChIKeyWHLSFXOFQBIAJA-FQEVSTJZSA-N
XLogP5.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.52
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methoxyphenyl)sulfanyl-N-[(1S)-1-phenylethyl]propanamide
CID 34317979
(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-phenylsulfanylpropanamide
CID 94027318
N-benzhydryl-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41486489
N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide
CID 38002269
N-(1-hydroxy-4-methylpentan-2-yl)-3-phenylsulfanylpropanamide
CID 61246212
N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(4-methylphenyl)sulfanylacetamide
CID 93486915
3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119218767
(2R)-4-methyl-2-(3-phenylsulfanylpropanoylamino)pentanoic acid
CID 78975535
N-[(1R)-1-(4-methoxyphenyl)propyl]-2-phenylsulfanylacetamide
CID 28958195
1-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylurea
CID 92685488
3-(4-methoxyphenyl)sulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]propanamide
CID 55729504
N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-2,2-dimethylpropanamide
CID 100743522

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylsulfanylpropanamide?
The IUPAC name of N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylsulfanylpropanamide (CID 92675238) is N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylsulfanylpropanamide.
What is the SMILES notation for N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylsulfanylpropanamide?
The canonical SMILES for N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylsulfanylpropanamide is COc1ccc([C@H](CC(C)C)NC(=O)CCSc2ccccc2)cc1.
What is the InChIKey of N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylsulfanylpropanamide?
The InChIKey is WHLSFXOFQBIAJA-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H27NO2S/c1-16(2)15-20(17-9-11-18(24-3)12-10-17)22-21(23)13-14-25-19-7-5-4-6-8-19/h4-12,16,20H,13-15H2,1-3H3,(H,22,23)/t20-/m0/s1.
What are the key properties of N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylsulfanylpropanamide?
N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylsulfanylpropanamide has a molecular weight of 357.52 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylsulfanylpropanamide is sourced from PubChem (CID 92675238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).