2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide

C27H28FN3O5S — CID 30250515

IUPAC2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(N3CCCC3=O)c2)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H28FN3O5S/c1-2-36-24-12-14-25(15-13-24)37(34,35)31(22-10-8-21(28)9-11-22)19-26(32)29-18-20-5-3-6-23(17-20)30-16-4-7-27(30)33/h3,5-6,8-15,17H,2,4,7,16,18-19H2,1H3,(H,29,32)
InChIKeyBRRQRRWUEYAMKZ-UHFFFAOYSA-N
MW525.60 g/mol
LogP3.86
Rot. Bonds10

About 2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide

2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide (PubChem CID 30250515) has the molecular formula C27H28FN3O5S and a molecular weight of 525.60 g/mol. Its IUPAC name is 2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide
PubChem CID30250515
Molecular FormulaC27H28FN3O5S
Molecular Weight525.60 g/mol
Exact Mass525.17
IUPAC Name2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(N3CCCC3=O)c2)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H28FN3O5S/c1-2-36-24-12-14-25(15-13-24)37(34,35)31(22-10-8-21(28)9-11-22)19-26(32)29-18-20-5-3-6-23(17-20)30-16-4-7-27(30)33/h3,5-6,8-15,17H,2,4,7,16,18-19H2,1H3,(H,29,32)
InChIKeyBRRQRRWUEYAMKZ-UHFFFAOYSA-N
XLogP3.86
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.60
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 30302333
2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767193
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 30250532
N-[(3,4-diethoxyphenyl)methyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 30249333
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide
CID 43896948
2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide
CID 43892755
2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide
CID 43901371
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 5020790
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 99952343
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 30203688
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(3-ethoxyphenyl)methyl]acetamide
CID 30306762
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[(3-ethoxyphenyl)methyl]acetamide
CID 30304403

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide?
The IUPAC name of 2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide (CID 30250515) is 2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide is CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(N3CCCC3=O)c2)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide?
The InChIKey is BRRQRRWUEYAMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O5S/c1-2-36-24-12-14-25(15-13-24)37(34,35)31(22-10-8-21(28)9-11-22)19-26(32)29-18-20-5-3-6-23(17-20)30-16-4-7-27(30)33/h3,5-6,8-15,17H,2,4,7,16,18-19H2,1H3,(H,29,32).
What are the key properties of 2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide?
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide has a molecular weight of 525.60 g/mol, XLogP of 3.86, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 30250515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).