1-(4-fluorophenyl)sulfonyl-N-[[3-(4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carboxamide

C24H24FN3O5S2 — CID 75299428

IUPAC1-(4-fluorophenyl)sulfonyl-N-[[3-(4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESNS(=O)(=O)c1ccc(-c2cccc(CNC(=O)C3CCCN3S(=O)(=O)c3ccc(F)cc3)c2)cc1
InChIInChI=1S/C24H24FN3O5S2/c25-20-8-12-22(13-9-20)35(32,33)28-14-2-5-23(28)24(29)27-16-17-3-1-4-19(15-17)18-6-10-21(11-7-18)34(26,30)31/h1,3-4,6-13,15,23H,2,5,14,16H2,(H,27,29)(H2,26,30,31)
InChIKeyOCCLTTRCZLWXKM-UHFFFAOYSA-N
MW517.60 g/mol
LogP2.61
Rot. Bonds7

About 1-(4-fluorophenyl)sulfonyl-N-[[3-(4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carboxamide

1-(4-fluorophenyl)sulfonyl-N-[[3-(4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 75299428) has the molecular formula C24H24FN3O5S2 and a molecular weight of 517.60 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-N-[[3-(4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-N-[[3-(4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID75299428
Molecular FormulaC24H24FN3O5S2
Molecular Weight517.60 g/mol
Exact Mass517.11
IUPAC Name1-(4-fluorophenyl)sulfonyl-N-[[3-(4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESNS(=O)(=O)c1ccc(-c2cccc(CNC(=O)C3CCCN3S(=O)(=O)c3ccc(F)cc3)c2)cc1
InChIInChI=1S/C24H24FN3O5S2/c25-20-8-12-22(13-9-20)35(32,33)28-14-2-5-23(28)24(29)27-16-17-3-1-4-19(15-17)18-6-10-21(11-7-18)34(26,30)31/h1,3-4,6-13,15,23H,2,5,14,16H2,(H,27,29)(H2,26,30,31)
InChIKeyOCCLTTRCZLWXKM-UHFFFAOYSA-N
XLogP2.61
TPSA126.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.60
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(R)-Pfi-2
CID 71300326
N~2~-(3-aminopropyl)-N-[(4-fluorophenyl)methyl]-N~2~-(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide
CID 146171281
prolyl-2,3-diaminopropionic acid (DAP) scaffold, 25
CID 23636256
(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]pentanediamide
CID 118234449
[(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(2,5-difluorophenyl)phenyl]sulfonylpiperidin-2-yl]methanone
CID 44570763
N~2~-benzyl-N~1~-[2-(1-cyclohexen-1-yl)ethyl]-N~2~-[(4-fluorophenyl)sulfonyl]glycinamide
CID 2301453
1-(4-Fluoro-benzenesulfonyl)-pyrrolidine-2-carboxylic acid 4-methyl-benzylamide
CID 3219590
1-(4-Fluoro-benzenesulfonyl)-pyrrolidine-2-carboxylic acid 2-fluoro-benzylamide
CID 18144558
N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 24801525
8-fluoro-N-[1-oxo-1-pyrrolidin-1-yl-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
CID 101043078
(3R)-N-tert-butyl-3-[(4-methylphenyl)sulfonylamino]-N'-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]pentanediamide
CID 118899149
N-((4-(1-Methylethyl)phenyl)methyl)-1-(phenylsulfonyl)-2-pyrrolidinecarboxamide
CID 610804

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-[[3-(4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-[[3-(4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 75299428) is 1-(4-fluorophenyl)sulfonyl-N-[[3-(4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-N-[[3-(4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-N-[[3-(4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carboxamide is NS(=O)(=O)c1ccc(-c2cccc(CNC(=O)C3CCCN3S(=O)(=O)c3ccc(F)cc3)c2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-N-[[3-(4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is OCCLTTRCZLWXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O5S2/c25-20-8-12-22(13-9-20)35(32,33)28-14-2-5-23(28)24(29)27-16-17-3-1-4-19(15-17)18-6-10-21(11-7-18)34(26,30)31/h1,3-4,6-13,15,23H,2,5,14,16H2,(H,27,29)(H2,26,30,31).
What are the key properties of 1-(4-fluorophenyl)sulfonyl-N-[[3-(4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carboxamide?
1-(4-fluorophenyl)sulfonyl-N-[[3-(4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 517.60 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-N-[[3-(4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 75299428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).