(3R)-3-[benzenesulfonyl(methyl)amino]-N-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)propanamide

C25H28N2O4S — CID 92647918

IUPAC(3R)-3-[benzenesulfonyl(methyl)amino]-N-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc([C@@H](CC(=O)Nc2cc(C)ccc2C)N(C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H28N2O4S/c1-18-10-11-19(2)23(16-18)26-25(28)17-24(20-12-14-21(31-4)15-13-20)27(3)32(29,30)22-8-6-5-7-9-22/h5-16,24H,17H2,1-4H3,(H,26,28)/t24-/m1/s1
InChIKeyOOMJVRFMCZZJGJ-XMMPIXPASA-N
MW452.58 g/mol
LogP4.70
Rot. Bonds8

About (3R)-3-[benzenesulfonyl(methyl)amino]-N-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)propanamide

(3R)-3-[benzenesulfonyl(methyl)amino]-N-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)propanamide (PubChem CID 92647918) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is (3R)-3-[benzenesulfonyl(methyl)amino]-N-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name(3R)-3-[benzenesulfonyl(methyl)amino]-N-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)propanamide
PubChem CID92647918
Molecular FormulaC25H28N2O4S
Molecular Weight452.58 g/mol
Exact Mass452.18
IUPAC Name(3R)-3-[benzenesulfonyl(methyl)amino]-N-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc([C@@H](CC(=O)Nc2cc(C)ccc2C)N(C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H28N2O4S/c1-18-10-11-19(2)23(16-18)26-25(28)17-24(20-12-14-21(31-4)15-13-20)27(3)32(29,30)22-8-6-5-7-9-22/h5-16,24H,17H2,1-4H3,(H,26,28)/t24-/m1/s1
InChIKeyOOMJVRFMCZZJGJ-XMMPIXPASA-N
XLogP4.70
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[benzenesulfonyl(methyl)amino]-N-(2-chlorophenyl)-3-(4-methoxyphenyl)propanamide
CID 92647943
(3R)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)-N-methylpropanamide
CID 92647846
(3R)-3-[benzenesulfonyl(methyl)amino]-N-(2,3-dichlorophenyl)-3-(4-methoxyphenyl)propanamide
CID 92647962
(3S)-N-(3-acetamidophenyl)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)propanamide
CID 92648099
(3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]propanamide
CID 92647883
(3R)-3-[benzenesulfonyl(methyl)amino]-N-ethyl-3-(4-methoxyphenyl)propanamide
CID 92647848
(3S)-3-[benzenesulfonyl(methyl)amino]-N-(3-hydroxypropyl)-3-(4-methoxyphenyl)propanamide
CID 92647875
(3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)-N-(3-nitrophenyl)propanamide
CID 92648031
(3S)-3-[benzenesulfonyl(methyl)amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)propanamide
CID 92648131
(3S)-3-[benzenesulfonyl(methyl)amino]-N-(3-ethoxypropyl)-3-(4-methoxyphenyl)propanamide
CID 92648071
(3S)-3-[benzenesulfonyl(methyl)amino]-N-cyclohexyl-3-(4-methoxyphenyl)propanamide
CID 92647867
(3S)-3-[benzenesulfonyl(methyl)amino]-N-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)propanamide
CID 92647885

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[benzenesulfonyl(methyl)amino]-N-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)propanamide?
The IUPAC name of (3R)-3-[benzenesulfonyl(methyl)amino]-N-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)propanamide (CID 92647918) is (3R)-3-[benzenesulfonyl(methyl)amino]-N-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for (3R)-3-[benzenesulfonyl(methyl)amino]-N-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for (3R)-3-[benzenesulfonyl(methyl)amino]-N-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)propanamide is COc1ccc([C@@H](CC(=O)Nc2cc(C)ccc2C)N(C)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (3R)-3-[benzenesulfonyl(methyl)amino]-N-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)propanamide?
The InChIKey is OOMJVRFMCZZJGJ-XMMPIXPASA-N. The full InChI is InChI=1S/C25H28N2O4S/c1-18-10-11-19(2)23(16-18)26-25(28)17-24(20-12-14-21(31-4)15-13-20)27(3)32(29,30)22-8-6-5-7-9-22/h5-16,24H,17H2,1-4H3,(H,26,28)/t24-/m1/s1.
What are the key properties of (3R)-3-[benzenesulfonyl(methyl)amino]-N-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)propanamide?
(3R)-3-[benzenesulfonyl(methyl)amino]-N-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)propanamide has a molecular weight of 452.58 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[benzenesulfonyl(methyl)amino]-N-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 92647918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).