N-(4-cyano-2-fluorophenyl)-4-[[3-(dimethylamino)phenyl]methyl]-1H-pyrrole-3-sulfonamide

C20H19FN4O2S — CID 167206949

IUPACN-(4-cyano-2-fluorophenyl)-4-[[3-(dimethylamino)phenyl]methyl]-1H-pyrrole-3-sulfonamide
SMILESCN(C)c1cccc(Cc2c[nH]cc2S(=O)(=O)Nc2ccc(C#N)cc2F)c1
InChIInChI=1S/C20H19FN4O2S/c1-25(2)17-5-3-4-14(9-17)8-16-12-23-13-20(16)28(26,27)24-19-7-6-15(11-22)10-18(19)21/h3-7,9-10,12-13,23-24H,8H2,1-2H3
InChIKeyTYBAPTBGDZHKLA-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.48
Rot. Bonds6

About N-(4-cyano-2-fluorophenyl)-4-[[3-(dimethylamino)phenyl]methyl]-1H-pyrrole-3-sulfonamide

N-(4-cyano-2-fluorophenyl)-4-[[3-(dimethylamino)phenyl]methyl]-1H-pyrrole-3-sulfonamide (PubChem CID 167206949) has the molecular formula C20H19FN4O2S and a molecular weight of 398.46 g/mol. Its IUPAC name is N-(4-cyano-2-fluorophenyl)-4-[[3-(dimethylamino)phenyl]methyl]-1H-pyrrole-3-sulfonamide.

Molecular Properties

Compound NameN-(4-cyano-2-fluorophenyl)-4-[[3-(dimethylamino)phenyl]methyl]-1H-pyrrole-3-sulfonamide
PubChem CID167206949
Molecular FormulaC20H19FN4O2S
Molecular Weight398.46 g/mol
Exact Mass398.12
IUPAC NameN-(4-cyano-2-fluorophenyl)-4-[[3-(dimethylamino)phenyl]methyl]-1H-pyrrole-3-sulfonamide
SMILESCN(C)c1cccc(Cc2c[nH]cc2S(=O)(=O)Nc2ccc(C#N)cc2F)c1
InChIInChI=1S/C20H19FN4O2S/c1-25(2)17-5-3-4-14(9-17)8-16-12-23-13-20(16)28(26,27)24-19-7-6-15(11-22)10-18(19)21/h3-7,9-10,12-13,23-24H,8H2,1-2H3
InChIKeyTYBAPTBGDZHKLA-UHFFFAOYSA-N
XLogP3.48
TPSA88.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-2-fluorophenyl)-4-[[3-(dimethylamino)phenyl]methyl]-1H-pyrrole-3-sulfonamide?
The IUPAC name of N-(4-cyano-2-fluorophenyl)-4-[[3-(dimethylamino)phenyl]methyl]-1H-pyrrole-3-sulfonamide (CID 167206949) is N-(4-cyano-2-fluorophenyl)-4-[[3-(dimethylamino)phenyl]methyl]-1H-pyrrole-3-sulfonamide.
What is the SMILES notation for N-(4-cyano-2-fluorophenyl)-4-[[3-(dimethylamino)phenyl]methyl]-1H-pyrrole-3-sulfonamide?
The canonical SMILES for N-(4-cyano-2-fluorophenyl)-4-[[3-(dimethylamino)phenyl]methyl]-1H-pyrrole-3-sulfonamide is CN(C)c1cccc(Cc2c[nH]cc2S(=O)(=O)Nc2ccc(C#N)cc2F)c1.
What is the InChIKey of N-(4-cyano-2-fluorophenyl)-4-[[3-(dimethylamino)phenyl]methyl]-1H-pyrrole-3-sulfonamide?
The InChIKey is TYBAPTBGDZHKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2S/c1-25(2)17-5-3-4-14(9-17)8-16-12-23-13-20(16)28(26,27)24-19-7-6-15(11-22)10-18(19)21/h3-7,9-10,12-13,23-24H,8H2,1-2H3.
What are the key properties of N-(4-cyano-2-fluorophenyl)-4-[[3-(dimethylamino)phenyl]methyl]-1H-pyrrole-3-sulfonamide?
N-(4-cyano-2-fluorophenyl)-4-[[3-(dimethylamino)phenyl]methyl]-1H-pyrrole-3-sulfonamide has a molecular weight of 398.46 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-2-fluorophenyl)-4-[[3-(dimethylamino)phenyl]methyl]-1H-pyrrole-3-sulfonamide is sourced from PubChem (CID 167206949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).