2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide

C27H32N2O4S — CID 92682522

IUPAC2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
SMILESCOc1ccc([C@H](CC(C)C)NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H32N2O4S/c1-20(2)17-26(22-13-15-24(33-4)16-14-22)28-27(30)19-29(23-10-8-9-21(3)18-23)34(31,32)25-11-6-5-7-12-25/h5-16,18,20,26H,17,19H2,1-4H3,(H,28,30)/t26-/m0/s1
InChIKeyIFHLKYDVYNZWAW-SANMLTNESA-N
MW480.63 g/mol
LogP5.10
Rot. Bonds10

About 2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide

2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide (PubChem CID 92682522) has the molecular formula C27H32N2O4S and a molecular weight of 480.63 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
PubChem CID92682522
Molecular FormulaC27H32N2O4S
Molecular Weight480.63 g/mol
Exact Mass480.21
IUPAC Name2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
SMILESCOc1ccc([C@H](CC(C)C)NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H32N2O4S/c1-20(2)17-26(22-13-15-24(33-4)16-14-22)28-27(30)19-29(23-10-8-9-21(3)18-23)34(31,32)25-11-6-5-7-12-25/h5-16,18,20,26H,17,19H2,1-4H3,(H,28,30)/t26-/m0/s1
InChIKeyIFHLKYDVYNZWAW-SANMLTNESA-N
XLogP5.10
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.63
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 28635768
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-(3-methyl-1-phenylbutyl)acetamide
CID 43901953
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-(3-methyl-1-phenylbutyl)acetamide
CID 43902013
2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 92677470
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 92679063
N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonylanilino)acetamide
CID 92673488
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 28576788
2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 92647335
2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 30397252
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 30304078
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 30398115
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[1-(4-methylphenyl)ethyl]acetamide
CID 43901799

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide (CID 92682522) is 2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide is COc1ccc([C@H](CC(C)C)NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide?
The InChIKey is IFHLKYDVYNZWAW-SANMLTNESA-N. The full InChI is InChI=1S/C27H32N2O4S/c1-20(2)17-26(22-13-15-24(33-4)16-14-22)28-27(30)19-29(23-10-8-9-21(3)18-23)34(31,32)25-11-6-5-7-12-25/h5-16,18,20,26H,17,19H2,1-4H3,(H,28,30)/t26-/m0/s1.
What are the key properties of 2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide?
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide has a molecular weight of 480.63 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide is sourced from PubChem (CID 92682522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).