(3S)-N-(3-acetamidophenyl)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)propanamide

C25H27N3O5S — CID 92648099

IUPAC(3S)-N-(3-acetamidophenyl)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc([C@H](CC(=O)Nc2cccc(NC(C)=O)c2)N(C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H27N3O5S/c1-18(29)26-20-8-7-9-21(16-20)27-25(30)17-24(19-12-14-22(33-3)15-13-19)28(2)34(31,32)23-10-5-4-6-11-23/h4-16,24H,17H2,1-3H3,(H,26,29)(H,27,30)/t24-/m0/s1
InChIKeyXWJMHFKMYMWHDF-DEOSSOPVSA-N
MW481.57 g/mol
LogP4.04
Rot. Bonds9

About (3S)-N-(3-acetamidophenyl)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)propanamide

(3S)-N-(3-acetamidophenyl)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)propanamide (PubChem CID 92648099) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is (3S)-N-(3-acetamidophenyl)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name(3S)-N-(3-acetamidophenyl)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)propanamide
PubChem CID92648099
Molecular FormulaC25H27N3O5S
Molecular Weight481.57 g/mol
Exact Mass481.17
IUPAC Name(3S)-N-(3-acetamidophenyl)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc([C@H](CC(=O)Nc2cccc(NC(C)=O)c2)N(C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H27N3O5S/c1-18(29)26-20-8-7-9-21(16-20)27-25(30)17-24(19-12-14-22(33-3)15-13-19)28(2)34(31,32)23-10-5-4-6-11-23/h4-16,24H,17H2,1-3H3,(H,26,29)(H,27,30)/t24-/m0/s1
InChIKeyXWJMHFKMYMWHDF-DEOSSOPVSA-N
XLogP4.04
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)-N-(3-nitrophenyl)propanamide
CID 92648031
4-[[(3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]benzamide
CID 92648025
(3R)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)-N-methylpropanamide
CID 92647846
(3S)-3-[benzenesulfonyl(methyl)amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)propanamide
CID 92648131
(3R)-3-[benzenesulfonyl(methyl)amino]-N-(2,3-dichlorophenyl)-3-(4-methoxyphenyl)propanamide
CID 92647962
(3R)-3-[benzenesulfonyl(methyl)amino]-N-ethyl-3-(4-methoxyphenyl)propanamide
CID 92647848
(3S)-3-[benzenesulfonyl(methyl)amino]-N-(2-chlorophenyl)-3-(4-methoxyphenyl)propanamide
CID 92647943
(3R)-3-[benzenesulfonyl(methyl)amino]-N-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)propanamide
CID 92647918
(3S)-3-[benzenesulfonyl(methyl)amino]-N-(3-hydroxypropyl)-3-(4-methoxyphenyl)propanamide
CID 92647875
(3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]propanamide
CID 92647883
(3S)-3-[benzenesulfonyl(methyl)amino]-N-cyclohexyl-3-(4-methoxyphenyl)propanamide
CID 92647867
(3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)propanamide
CID 92647901

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-acetamidophenyl)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)propanamide?
The IUPAC name of (3S)-N-(3-acetamidophenyl)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)propanamide (CID 92648099) is (3S)-N-(3-acetamidophenyl)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for (3S)-N-(3-acetamidophenyl)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for (3S)-N-(3-acetamidophenyl)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)propanamide is COc1ccc([C@H](CC(=O)Nc2cccc(NC(C)=O)c2)N(C)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (3S)-N-(3-acetamidophenyl)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)propanamide?
The InChIKey is XWJMHFKMYMWHDF-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H27N3O5S/c1-18(29)26-20-8-7-9-21(16-20)27-25(30)17-24(19-12-14-22(33-3)15-13-19)28(2)34(31,32)23-10-5-4-6-11-23/h4-16,24H,17H2,1-3H3,(H,26,29)(H,27,30)/t24-/m0/s1.
What are the key properties of (3S)-N-(3-acetamidophenyl)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)propanamide?
(3S)-N-(3-acetamidophenyl)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)propanamide has a molecular weight of 481.57 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-acetamidophenyl)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 92648099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).