4-[[(3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]benzamide

C24H25N3O5S — CID 92648025

IUPAC4-[[(3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]benzamide
SMILESCOc1ccc([C@H](CC(=O)Nc2ccc(C(N)=O)cc2)N(C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C24H25N3O5S/c1-27(33(30,31)21-6-4-3-5-7-21)22(17-10-14-20(32-2)15-11-17)16-23(28)26-19-12-8-18(9-13-19)24(25)29/h3-15,22H,16H2,1-2H3,(H2,25,29)(H,26,28)/t22-/m0/s1
InChIKeyDCECZZREHFKBSN-QFIPXVFZSA-N
MW467.55 g/mol
LogP3.18
Rot. Bonds9

About 4-[[(3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]benzamide

4-[[(3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]benzamide (PubChem CID 92648025) has the molecular formula C24H25N3O5S and a molecular weight of 467.55 g/mol. Its IUPAC name is 4-[[(3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]benzamide.

Molecular Properties

Compound Name4-[[(3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]benzamide
PubChem CID92648025
Molecular FormulaC24H25N3O5S
Molecular Weight467.55 g/mol
Exact Mass467.15
IUPAC Name4-[[(3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]benzamide
SMILESCOc1ccc([C@H](CC(=O)Nc2ccc(C(N)=O)cc2)N(C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C24H25N3O5S/c1-27(33(30,31)21-6-4-3-5-7-21)22(17-10-14-20(32-2)15-11-17)16-23(28)26-19-12-8-18(9-13-19)24(25)29/h3-15,22H,16H2,1-2H3,(H2,25,29)(H,26,28)/t22-/m0/s1
InChIKeyDCECZZREHFKBSN-QFIPXVFZSA-N
XLogP3.18
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-(3-acetamidophenyl)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)propanamide
CID 92648099
(3R)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)-N-methylpropanamide
CID 92647846
(3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)-N-(3-nitrophenyl)propanamide
CID 92648031
(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
(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-(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 4-[[(3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]benzamide?
The IUPAC name of 4-[[(3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]benzamide (CID 92648025) is 4-[[(3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]benzamide.
What is the SMILES notation for 4-[[(3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]benzamide?
The canonical SMILES for 4-[[(3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]benzamide is COc1ccc([C@H](CC(=O)Nc2ccc(C(N)=O)cc2)N(C)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[[(3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]benzamide?
The InChIKey is DCECZZREHFKBSN-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H25N3O5S/c1-27(33(30,31)21-6-4-3-5-7-21)22(17-10-14-20(32-2)15-11-17)16-23(28)26-19-12-8-18(9-13-19)24(25)29/h3-15,22H,16H2,1-2H3,(H2,25,29)(H,26,28)/t22-/m0/s1.
What are the key properties of 4-[[(3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]benzamide?
4-[[(3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]benzamide has a molecular weight of 467.55 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]benzamide is sourced from PubChem (CID 92648025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).