4-(butan-2-ylsulfamoyl)-N-(3-cyano-4-fluorophenyl)-1-methylpyrrole-2-carboxamide

C17H19FN4O3S — CID 123773962

IUPAC4-(butan-2-ylsulfamoyl)-N-(3-cyano-4-fluorophenyl)-1-methylpyrrole-2-carboxamide
SMILESCCC(C)NS(=O)(=O)c1cc(C(=O)Nc2ccc(F)c(C#N)c2)n(C)c1
InChIInChI=1S/C17H19FN4O3S/c1-4-11(2)21-26(24,25)14-8-16(22(3)10-14)17(23)20-13-5-6-15(18)12(7-13)9-19/h5-8,10-11,21H,4H2,1-3H3,(H,20,23)
InChIKeyKCXIUHJBRRIZSA-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.36
Rot. Bonds6

About 4-(butan-2-ylsulfamoyl)-N-(3-cyano-4-fluorophenyl)-1-methylpyrrole-2-carboxamide

4-(butan-2-ylsulfamoyl)-N-(3-cyano-4-fluorophenyl)-1-methylpyrrole-2-carboxamide (PubChem CID 123773962) has the molecular formula C17H19FN4O3S and a molecular weight of 378.43 g/mol. Its IUPAC name is 4-(butan-2-ylsulfamoyl)-N-(3-cyano-4-fluorophenyl)-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(butan-2-ylsulfamoyl)-N-(3-cyano-4-fluorophenyl)-1-methylpyrrole-2-carboxamide
PubChem CID123773962
Molecular FormulaC17H19FN4O3S
Molecular Weight378.43 g/mol
Exact Mass378.12
IUPAC Name4-(butan-2-ylsulfamoyl)-N-(3-cyano-4-fluorophenyl)-1-methylpyrrole-2-carboxamide
SMILESCCC(C)NS(=O)(=O)c1cc(C(=O)Nc2ccc(F)c(C#N)c2)n(C)c1
InChIInChI=1S/C17H19FN4O3S/c1-4-11(2)21-26(24,25)14-8-16(22(3)10-14)17(23)20-13-5-6-15(18)12(7-13)9-19/h5-8,10-11,21H,4H2,1-3H3,(H,20,23)
InChIKeyKCXIUHJBRRIZSA-UHFFFAOYSA-N
XLogP2.36
TPSA103.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyano-4-fluorophenyl)-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 126493643
N-(3-cyano-4-fluorophenyl)-4-(4-hydroxy-2,2-dimethylbutyl)sulfonyl-1-methylpyrrole-2-carboxamide
CID 147955389
N-(3-cyano-4-fluorophenyl)-1-methyl-4-[[2-(trifluoromethyl)oxan-4-yl]sulfamoyl]pyrrole-2-carboxamide
CID 151709957
N-(3-bromo-4-fluorophenyl)-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 121294938
N-(3-cyano-4-fluorophenyl)-1-methyl-4-propan-2-ylsulfinamoylpyrrole-2-carboxamide
CID 146384190
N-(4-fluoro-3-methylphenyl)-1-methyl-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide;sulfane
CID 159175155
N-(3-cyano-4-fluorophenyl)-5-[2-(ethylamino)-2-oxoacetyl]-1-methylpyrrole-3-carboxamide
CID 139551632
N-(3-cyano-4-fluorophenyl)-1-methyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]pyrrole-3-carboxamide
CID 158387175
ethyl 2-[4-[(3-cyano-4-fluorophenyl)carbamoyl]-1-methylpyrrol-2-yl]-2-oxoacetate
CID 139551779
N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-[[(2R)-1,1,1-trifluorobut-3-yn-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 162546522
2-bromo-N-(3-cyano-4-fluorophenyl)butanamide
CID 62855843
N-(3-cyano-4-fluorophenyl)-3-fluoro-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 144745454

Frequently Asked Questions

What is the IUPAC name of 4-(butan-2-ylsulfamoyl)-N-(3-cyano-4-fluorophenyl)-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-(butan-2-ylsulfamoyl)-N-(3-cyano-4-fluorophenyl)-1-methylpyrrole-2-carboxamide (CID 123773962) is 4-(butan-2-ylsulfamoyl)-N-(3-cyano-4-fluorophenyl)-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-(butan-2-ylsulfamoyl)-N-(3-cyano-4-fluorophenyl)-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-(butan-2-ylsulfamoyl)-N-(3-cyano-4-fluorophenyl)-1-methylpyrrole-2-carboxamide is CCC(C)NS(=O)(=O)c1cc(C(=O)Nc2ccc(F)c(C#N)c2)n(C)c1.
What is the InChIKey of 4-(butan-2-ylsulfamoyl)-N-(3-cyano-4-fluorophenyl)-1-methylpyrrole-2-carboxamide?
The InChIKey is KCXIUHJBRRIZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O3S/c1-4-11(2)21-26(24,25)14-8-16(22(3)10-14)17(23)20-13-5-6-15(18)12(7-13)9-19/h5-8,10-11,21H,4H2,1-3H3,(H,20,23).
What are the key properties of 4-(butan-2-ylsulfamoyl)-N-(3-cyano-4-fluorophenyl)-1-methylpyrrole-2-carboxamide?
4-(butan-2-ylsulfamoyl)-N-(3-cyano-4-fluorophenyl)-1-methylpyrrole-2-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butan-2-ylsulfamoyl)-N-(3-cyano-4-fluorophenyl)-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 123773962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).