2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide

C25H27ClN2O4S — CID 30207829

IUPAC2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
SMILESCC[C@@H](NC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C25H27ClN2O4S/c1-4-23(19-13-15-20(32-3)16-14-19)27-25(29)17-28(24-12-8-11-22(26)18(24)2)33(30,31)21-9-6-5-7-10-21/h5-16,23H,4,17H2,1-3H3,(H,27,29)/t23-/m1/s1
InChIKeyPNNAMCXCKMWFKM-HSZRJFAPSA-N
MW487.02 g/mol
LogP5.12
Rot. Bonds9

About 2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide

2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide (PubChem CID 30207829) has the molecular formula C25H27ClN2O4S and a molecular weight of 487.02 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
PubChem CID30207829
Molecular FormulaC25H27ClN2O4S
Molecular Weight487.02 g/mol
Exact Mass486.14
IUPAC Name2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
SMILESCC[C@@H](NC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C25H27ClN2O4S/c1-4-23(19-13-15-20(32-3)16-14-19)27-25(29)17-28(24-12-8-11-22(26)18(24)2)33(30,31)21-9-6-5-7-10-21/h5-16,23H,4,17H2,1-3H3,(H,27,29)/t23-/m1/s1
InChIKeyPNNAMCXCKMWFKM-HSZRJFAPSA-N
XLogP5.12
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.02
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 92677470
2-[N-(benzenesulfonyl)-2-ethylanilino]-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 30199967
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 92676327
2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[(1S)-1-(4-methoxyphenyl)propyl]acetamide
CID 30175779
2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[(2R)-butan-2-yl]acetamide
CID 7448271
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[1-(4-methoxyphenyl)propyl]acetamide
CID 43885576
2-[N-(benzenesulfonyl)-2-chloroanilino]-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 92646148
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 30304509
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]butanamide
CID 99132545
2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 28636198
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 28576788
2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 43902097

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide (CID 30207829) is 2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide is CC[C@@H](NC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccccc1)c1ccc(OC)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide?
The InChIKey is PNNAMCXCKMWFKM-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H27ClN2O4S/c1-4-23(19-13-15-20(32-3)16-14-19)27-25(29)17-28(24-12-8-11-22(26)18(24)2)33(30,31)21-9-6-5-7-10-21/h5-16,23H,4,17H2,1-3H3,(H,27,29)/t23-/m1/s1.
What are the key properties of 2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide?
2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide has a molecular weight of 487.02 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide is sourced from PubChem (CID 30207829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).