2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide

C25H28N2O3S — CID 92672852

IUPAC2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
SMILESCc1ccc([C@@H](C)NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H28N2O3S/c1-18-13-15-22(16-14-18)21(4)26-25(28)17-27(24-12-8-9-19(2)20(24)3)31(29,30)23-10-6-5-7-11-23/h5-16,21H,17H2,1-4H3,(H,26,28)/t21-/m1/s1
InChIKeyPCHLQOKATDZDMR-OAQYLSRUSA-N
MW436.58 g/mol
LogP4.68
Rot. Bonds7

About 2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide

2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide (PubChem CID 92672852) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
PubChem CID92672852
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC Name2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
SMILESCc1ccc([C@@H](C)NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H28N2O3S/c1-18-13-15-22(16-14-18)21(4)26-25(28)17-27(24-12-8-9-19(2)20(24)3)31(29,30)23-10-6-5-7-11-23/h5-16,21H,17H2,1-4H3,(H,26,28)/t21-/m1/s1
InChIKeyPCHLQOKATDZDMR-OAQYLSRUSA-N
XLogP4.68
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide
CID 100605824
2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide
CID 92677634
2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 100564325
2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[(2S)-butan-2-yl]acetamide
CID 2271697
2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[1-(4-methylphenoxy)propan-2-yl]acetamide
CID 43897651
N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 125078045
2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43897652
2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 100736706
2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide
CID 43897308
2-[N-(benzenesulfonyl)-2-methylanilino]-N-[(R)-(4-methylphenyl)-phenylmethyl]acetamide
CID 92677777
2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[(1R)-1-phenylethyl]acetamide
CID 2271193
2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 43902503

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide (CID 92672852) is 2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide is Cc1ccc([C@@H](C)NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide?
The InChIKey is PCHLQOKATDZDMR-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-18-13-15-22(16-14-18)21(4)26-25(28)17-27(24-12-8-9-19(2)20(24)3)31(29,30)23-10-6-5-7-11-23/h5-16,21H,17H2,1-4H3,(H,26,28)/t21-/m1/s1.
What are the key properties of 2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide?
2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide has a molecular weight of 436.58 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide is sourced from PubChem (CID 92672852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).