2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide

C24H25BrN2O4S — CID 30304187

IUPAC2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide
SMILESCCOc1ccc([C@H](C)NC(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C24H25BrN2O4S/c1-3-31-22-14-12-19(13-15-22)18(2)26-24(28)17-27(21-9-7-8-20(25)16-21)32(29,30)23-10-5-4-6-11-23/h4-16,18H,3,17H2,1-2H3,(H,26,28)/t18-/m0/s1
InChIKeyDEIRPMKHPDZQAF-SFHVURJKSA-N
MW517.45 g/mol
LogP4.92
Rot. Bonds9

About 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide

2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide (PubChem CID 30304187) has the molecular formula C24H25BrN2O4S and a molecular weight of 517.45 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide
PubChem CID30304187
Molecular FormulaC24H25BrN2O4S
Molecular Weight517.45 g/mol
Exact Mass516.07
IUPAC Name2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide
SMILESCCOc1ccc([C@H](C)NC(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C24H25BrN2O4S/c1-3-31-22-14-12-19(13-15-22)18(2)26-24(28)17-27(21-9-7-8-20(25)16-21)32(29,30)23-10-5-4-6-11-23/h4-16,18H,3,17H2,1-2H3,(H,26,28)/t18-/m0/s1
InChIKeyDEIRPMKHPDZQAF-SFHVURJKSA-N
XLogP4.92
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.45
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide
CID 30304216
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[(1R)-1-(4-ethoxyphenyl)ethyl]acetamide
CID 30304253
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(4-ethoxyphenyl)acetamide
CID 1361638
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S)-1-(4-tert-butylphenyl)ethyl]acetamide
CID 98053757
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(1R)-1-(4-ethoxyphenyl)ethyl]acetamide
CID 28631808
2-(N-(4-ethoxyphenyl)sulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 30377521
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[1-(4-ethoxyphenyl)ethyl]acetamide
CID 43902042
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 30306538
2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide
CID 92677634
2-(3-bromo-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 38006149
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(1-phenylethyl)acetamide
CID 3139129
N-[1-(4-ethoxyphenyl)ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 43875282

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide (CID 30304187) is 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide is CCOc1ccc([C@H](C)NC(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide?
The InChIKey is DEIRPMKHPDZQAF-SFHVURJKSA-N. The full InChI is InChI=1S/C24H25BrN2O4S/c1-3-31-22-14-12-19(13-15-22)18(2)26-24(28)17-27(21-9-7-8-20(25)16-21)32(29,30)23-10-5-4-6-11-23/h4-16,18H,3,17H2,1-2H3,(H,26,28)/t18-/m0/s1.
What are the key properties of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide?
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide has a molecular weight of 517.45 g/mol, XLogP of 4.92, 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-bromoanilino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 30304187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).