4-benzyl-N-(4-cyano-2-fluorophenyl)-5-fluoro-1H-pyrrole-3-sulfonamide

C18H13F2N3O2S — CID 166153238

IUPAC4-benzyl-N-(4-cyano-2-fluorophenyl)-5-fluoro-1H-pyrrole-3-sulfonamide
SMILESN#Cc1ccc(NS(=O)(=O)c2c[nH]c(F)c2Cc2ccccc2)c(F)c1
InChIInChI=1S/C18H13F2N3O2S/c19-15-9-13(10-21)6-7-16(15)23-26(24,25)17-11-22-18(20)14(17)8-12-4-2-1-3-5-12/h1-7,9,11,22-23H,8H2
InChIKeyTXIDLDZLWCONNY-UHFFFAOYSA-N
MW373.38 g/mol
LogP3.56
Rot. Bonds5

About 4-benzyl-N-(4-cyano-2-fluorophenyl)-5-fluoro-1H-pyrrole-3-sulfonamide

4-benzyl-N-(4-cyano-2-fluorophenyl)-5-fluoro-1H-pyrrole-3-sulfonamide (PubChem CID 166153238) has the molecular formula C18H13F2N3O2S and a molecular weight of 373.38 g/mol. Its IUPAC name is 4-benzyl-N-(4-cyano-2-fluorophenyl)-5-fluoro-1H-pyrrole-3-sulfonamide.

Molecular Properties

Compound Name4-benzyl-N-(4-cyano-2-fluorophenyl)-5-fluoro-1H-pyrrole-3-sulfonamide
PubChem CID166153238
Molecular FormulaC18H13F2N3O2S
Molecular Weight373.38 g/mol
Exact Mass373.07
IUPAC Name4-benzyl-N-(4-cyano-2-fluorophenyl)-5-fluoro-1H-pyrrole-3-sulfonamide
SMILESN#Cc1ccc(NS(=O)(=O)c2c[nH]c(F)c2Cc2ccccc2)c(F)c1
InChIInChI=1S/C18H13F2N3O2S/c19-15-9-13(10-21)6-7-16(15)23-26(24,25)17-11-22-18(20)14(17)8-12-4-2-1-3-5-12/h1-7,9,11,22-23H,8H2
InChIKeyTXIDLDZLWCONNY-UHFFFAOYSA-N
XLogP3.56
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-cyano-2-fluorophenyl)-6-phenylmethoxy-1H-indole-3-sulfonamide
CID 142393412
N-(4-cyano-2-fluorophenyl)-4-[[3-(dimethylamino)phenyl]methyl]-1H-pyrrole-3-sulfonamide
CID 167206949
N-(4-cyano-2-fluorophenyl)-4-(4-fluorophenyl)-1H-pyrrole-3-sulfonamide
CID 166153747
2-tert-butyl-N-(4-cyano-2-fluorophenyl)-4H-thieno[3,2-b]pyrrole-6-sulfonamide
CID 171650317
N-(4-cyano-2-fluorophenyl)-6-methoxy-6-methyl-1,4,5,7-tetrahydroindole-3-sulfonamide
CID 171649847
N-(4-cyano-2-fluorophenyl)-5-pyridin-3-yl-1H-pyrrole-3-sulfonamide
CID 166153637
N-[4-cyano-2-[(2,4-difluorophenyl)sulfonylamino]phenyl]-2,4-difluorobenzenesulfonamide
CID 70140206
N-(4-cyano-2-fluorophenyl)-5-thiophen-3-yl-1H-pyrrole-3-sulfonamide
CID 167206651
3-fluoro-4-(1-phenylpropan-2-ylamino)benzonitrile
CID 55182013
3-fluoro-4-[(2-methylsulfonylanilino)methyl]benzonitrile
CID 75377294
3-bromo-4-chloro-N-(4-cyano-2-fluorophenyl)benzenesulfonamide
CID 106605845
N-[4-cyano-2-[(2-methylphenyl)sulfonylamino]phenyl]-2-methylbenzenesulfonamide
CID 118497699

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(4-cyano-2-fluorophenyl)-5-fluoro-1H-pyrrole-3-sulfonamide?
The IUPAC name of 4-benzyl-N-(4-cyano-2-fluorophenyl)-5-fluoro-1H-pyrrole-3-sulfonamide (CID 166153238) is 4-benzyl-N-(4-cyano-2-fluorophenyl)-5-fluoro-1H-pyrrole-3-sulfonamide.
What is the SMILES notation for 4-benzyl-N-(4-cyano-2-fluorophenyl)-5-fluoro-1H-pyrrole-3-sulfonamide?
The canonical SMILES for 4-benzyl-N-(4-cyano-2-fluorophenyl)-5-fluoro-1H-pyrrole-3-sulfonamide is N#Cc1ccc(NS(=O)(=O)c2c[nH]c(F)c2Cc2ccccc2)c(F)c1.
What is the InChIKey of 4-benzyl-N-(4-cyano-2-fluorophenyl)-5-fluoro-1H-pyrrole-3-sulfonamide?
The InChIKey is TXIDLDZLWCONNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N3O2S/c19-15-9-13(10-21)6-7-16(15)23-26(24,25)17-11-22-18(20)14(17)8-12-4-2-1-3-5-12/h1-7,9,11,22-23H,8H2.
What are the key properties of 4-benzyl-N-(4-cyano-2-fluorophenyl)-5-fluoro-1H-pyrrole-3-sulfonamide?
4-benzyl-N-(4-cyano-2-fluorophenyl)-5-fluoro-1H-pyrrole-3-sulfonamide has a molecular weight of 373.38 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(4-cyano-2-fluorophenyl)-5-fluoro-1H-pyrrole-3-sulfonamide is sourced from PubChem (CID 166153238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).