2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide

C28H31N3O5S — CID 30203688

IUPAC2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
SMILESCCOc1ccc(N(CC(=O)NCc2ccc(CN3CCCC3=O)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C28H31N3O5S/c1-2-36-25-16-14-24(15-17-25)31(37(34,35)26-7-4-3-5-8-26)21-27(32)29-19-22-10-12-23(13-11-22)20-30-18-6-9-28(30)33/h3-5,7-8,10-17H,2,6,9,18-21H2,1H3,(H,29,32)
InChIKeyNDIXCFPFNOBHIU-UHFFFAOYSA-N
MW521.64 g/mol
LogP3.72
Rot. Bonds11

About 2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide

2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide (PubChem CID 30203688) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
PubChem CID30203688
Molecular FormulaC28H31N3O5S
Molecular Weight521.64 g/mol
Exact Mass521.20
IUPAC Name2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
SMILESCCOc1ccc(N(CC(=O)NCc2ccc(CN3CCCC3=O)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C28H31N3O5S/c1-2-36-25-16-14-24(15-17-25)31(37(34,35)26-7-4-3-5-8-26)21-27(32)29-19-22-10-12-23(13-11-22)20-30-18-6-9-28(30)33/h3-5,7-8,10-17H,2,6,9,18-21H2,1H3,(H,29,32)
InChIKeyNDIXCFPFNOBHIU-UHFFFAOYSA-N
XLogP3.72
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[N-(benzenesulfonyl)-4-methylanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 30175293
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 30200185
2-[N-(benzenesulfonyl)anilino]-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 30174183
N-benzyl-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 6620763
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767062
N-[(4-chlorophenyl)methyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 1311358
2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767193
N-benzyl-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 2958511
N-benzyl-2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 1050013
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[(3-ethoxyphenyl)methyl]acetamide
CID 30304403
2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 30243207
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 30304410

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide (CID 30203688) is 2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide is CCOc1ccc(N(CC(=O)NCc2ccc(CN3CCCC3=O)cc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide?
The InChIKey is NDIXCFPFNOBHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5S/c1-2-36-25-16-14-24(15-17-25)31(37(34,35)26-7-4-3-5-8-26)21-27(32)29-19-22-10-12-23(13-11-22)20-30-18-6-9-28(30)33/h3-5,7-8,10-17H,2,6,9,18-21H2,1H3,(H,29,32).
What are the key properties of 2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide?
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide has a molecular weight of 521.64 g/mol, XLogP of 3.72, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide is sourced from PubChem (CID 30203688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).