4-[3-[3-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]phenyl]benzenesulfonamide

C25H25FN2O5S2 — CID 157256028

IUPAC4-[3-[3-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]phenyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cccc(CCC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)c2)cc1
InChIInChI=1S/C25H25FN2O5S2/c26-21-9-13-23(14-10-21)35(32,33)28-16-2-5-24(28)25(29)15-6-18-3-1-4-20(17-18)19-7-11-22(12-8-19)34(27,30)31/h1,3-4,7-14,17,24H,2,5-6,15-16H2,(H2,27,30,31)/t24-/m0/s1
InChIKeyAWXCLCIBSLGGMM-DEOSSOPVSA-N
MW516.62 g/mol
LogP3.50
Rot. Bonds8

About 4-[3-[3-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]phenyl]benzenesulfonamide

4-[3-[3-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]phenyl]benzenesulfonamide (PubChem CID 157256028) has the molecular formula C25H25FN2O5S2 and a molecular weight of 516.62 g/mol. Its IUPAC name is 4-[3-[3-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[3-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]phenyl]benzenesulfonamide
PubChem CID157256028
Molecular FormulaC25H25FN2O5S2
Molecular Weight516.62 g/mol
Exact Mass516.12
IUPAC Name4-[3-[3-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]phenyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cccc(CCC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)c2)cc1
InChIInChI=1S/C25H25FN2O5S2/c26-21-9-13-23(14-10-21)35(32,33)28-16-2-5-24(28)25(29)15-6-18-3-1-4-20(17-18)19-7-11-22(12-8-19)34(27,30)31/h1,3-4,7-14,17,24H,2,5-6,15-16H2,(H2,27,30,31)/t24-/m0/s1
InChIKeyAWXCLCIBSLGGMM-DEOSSOPVSA-N
XLogP3.50
TPSA114.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-(4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 49834732
(2S)-1-[4-[4-[3-(3,4-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 59150882
(2S)-1-[4-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 59150962
1-(4-fluorophenyl)sulfonyl-N-[[3-(4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 75299428
8-[4-(4-Fluorophenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-one
CID 130408516
8-[4-(2-Fluorophenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-one
CID 130408545
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(2-methylphenyl)phenyl]propan-1-one
CID 147702160
3-[3-(4-chlorophenyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 147968381
3-[3-(4-bromophenyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 148623599
(3S)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]butan-1-one
CID 149024850
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(4-methylphenyl)phenyl]propan-1-one
CID 149461341
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(3H-inden-5-yl)phenyl]propan-1-one
CID 149476292

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-[3-[3-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]phenyl]benzenesulfonamide (CID 157256028) is 4-[3-[3-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[3-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-[3-[3-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]phenyl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2cccc(CCC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)c2)cc1.
What is the InChIKey of 4-[3-[3-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]phenyl]benzenesulfonamide?
The InChIKey is AWXCLCIBSLGGMM-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H25FN2O5S2/c26-21-9-13-23(14-10-21)35(32,33)28-16-2-5-24(28)25(29)15-6-18-3-1-4-20(17-18)19-7-11-22(12-8-19)34(27,30)31/h1,3-4,7-14,17,24H,2,5-6,15-16H2,(H2,27,30,31)/t24-/m0/s1.
What are the key properties of 4-[3-[3-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]phenyl]benzenesulfonamide?
4-[3-[3-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]phenyl]benzenesulfonamide has a molecular weight of 516.62 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 157256028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).