2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide

C25H27ClN2O3S — CID 30304078

IUPAC2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
SMILESCC(C)C[C@H](NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H27ClN2O3S/c1-19(2)16-24(20-10-5-3-6-11-20)27-25(29)18-28(22-13-9-12-21(26)17-22)32(30,31)23-14-7-4-8-15-23/h3-15,17,19,24H,16,18H2,1-2H3,(H,27,29)/t24-/m0/s1
InChIKeyVQRWMIFHCHCTAU-DEOSSOPVSA-N
MW471.02 g/mol
LogP5.44
Rot. Bonds9

About 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide

2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide (PubChem CID 30304078) has the molecular formula C25H27ClN2O3S and a molecular weight of 471.02 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
PubChem CID30304078
Molecular FormulaC25H27ClN2O3S
Molecular Weight471.02 g/mol
Exact Mass470.14
IUPAC Name2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
SMILESCC(C)C[C@H](NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H27ClN2O3S/c1-19(2)16-24(20-10-5-3-6-11-20)27-25(29)18-28(22-13-9-12-21(26)17-22)32(30,31)23-14-7-4-8-15-23/h3-15,17,19,24H,16,18H2,1-2H3,(H,27,29)/t24-/m0/s1
InChIKeyVQRWMIFHCHCTAU-DEOSSOPVSA-N
XLogP5.44
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.02
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 30305612
2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide
CID 43902492
2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-(1-phenylpropyl)acetamide
CID 43908428
2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 28635768
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(3-methyl-1-phenylbutyl)acetamide
CID 43902163
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 30305010
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(3-methyl-1-phenylbutyl)acetamide
CID 43902120
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(2R)-butan-2-yl]acetamide
CID 40537954
N-(3-methyl-1-phenylbutyl)-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43902239
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 92673496
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(3-methyl-1-phenylbutyl)acetamide
CID 43902138
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 94863973

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide (CID 30304078) is 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide is CC(C)C[C@H](NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide?
The InChIKey is VQRWMIFHCHCTAU-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H27ClN2O3S/c1-19(2)16-24(20-10-5-3-6-11-20)27-25(29)18-28(22-13-9-12-21(26)17-22)32(30,31)23-14-7-4-8-15-23/h3-15,17,19,24H,16,18H2,1-2H3,(H,27,29)/t24-/m0/s1.
What are the key properties of 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide?
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide has a molecular weight of 471.02 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide is sourced from PubChem (CID 30304078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).