2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide

C25H27ClN2O3S — CID 100695625

IUPAC2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide
SMILESCCc1ccc([C@H](C)NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H27ClN2O3S/c1-4-20-11-13-21(14-12-20)19(3)27-25(29)17-28(24-16-22(26)15-10-18(24)2)32(30,31)23-8-6-5-7-9-23/h5-16,19H,4,17H2,1-3H3,(H,27,29)/t19-/m0/s1
InChIKeyGPRGAGRQYFSHPY-IBGZPJMESA-N
MW471.02 g/mol
LogP5.28
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide

2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide (PubChem CID 100695625) has the molecular formula C25H27ClN2O3S and a molecular weight of 471.02 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide
PubChem CID100695625
Molecular FormulaC25H27ClN2O3S
Molecular Weight471.02 g/mol
Exact Mass470.14
IUPAC Name2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide
SMILESCCc1ccc([C@H](C)NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H27ClN2O3S/c1-4-20-11-13-21(14-12-20)19(3)27-25(29)17-28(24-16-22(26)15-10-18(24)2)32(30,31)23-8-6-5-7-9-23/h5-16,19H,4,17H2,1-3H3,(H,27,29)/t19-/m0/s1
InChIKeyGPRGAGRQYFSHPY-IBGZPJMESA-N
XLogP5.28
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.02
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-ethylphenyl)ethyl]acetamide
CID 133166334
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 133188090
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-(1-phenylpropyl)acetamide
CID 43902090
2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide
CID 100605824
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide
CID 30305110
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 43892979
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 2430647
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethylphenyl)ethyl]acetamide
CID 100766704
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[1-(4-methylphenyl)ethyl]acetamide
CID 43902052
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-ethylphenyl)ethyl]acetamide
CID 133160802
2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(1-phenylethyl)acetamide
CID 2890127
2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 133188132

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide (CID 100695625) is 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide is CCc1ccc([C@H](C)NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide?
The InChIKey is GPRGAGRQYFSHPY-IBGZPJMESA-N. The full InChI is InChI=1S/C25H27ClN2O3S/c1-4-20-11-13-21(14-12-20)19(3)27-25(29)17-28(24-16-22(26)15-10-18(24)2)32(30,31)23-8-6-5-7-9-23/h5-16,19H,4,17H2,1-3H3,(H,27,29)/t19-/m0/s1.
What are the key properties of 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide?
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide has a molecular weight of 471.02 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide is sourced from PubChem (CID 100695625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).