3-bromo-N-(3-cyano-4-fluorophenyl)-4-[[(2R)-1-hydroxybut-3-en-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxamide

C17H16BrFN4O4S — CID 155060306

IUPAC3-bromo-N-(3-cyano-4-fluorophenyl)-4-[[(2R)-1-hydroxybut-3-en-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxamide
SMILESC=C[C@H](CO)NS(=O)(=O)c1cn(C)c(C(=O)Nc2ccc(F)c(C#N)c2)c1Br
InChIInChI=1S/C17H16BrFN4O4S/c1-3-11(9-24)22-28(26,27)14-8-23(2)16(15(14)18)17(25)21-12-4-5-13(19)10(6-12)7-20/h3-6,8,11,22,24H,1,9H2,2H3,(H,21,25)/t11-/m1/s1
InChIKeySATNEYAXCLTNHM-LLVKDONJSA-N
MW471.31 g/mol
LogP1.88
Rot. Bonds7

About 3-bromo-N-(3-cyano-4-fluorophenyl)-4-[[(2R)-1-hydroxybut-3-en-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxamide

3-bromo-N-(3-cyano-4-fluorophenyl)-4-[[(2R)-1-hydroxybut-3-en-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxamide (PubChem CID 155060306) has the molecular formula C17H16BrFN4O4S and a molecular weight of 471.31 g/mol. Its IUPAC name is 3-bromo-N-(3-cyano-4-fluorophenyl)-4-[[(2R)-1-hydroxybut-3-en-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-(3-cyano-4-fluorophenyl)-4-[[(2R)-1-hydroxybut-3-en-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxamide
PubChem CID155060306
Molecular FormulaC17H16BrFN4O4S
Molecular Weight471.31 g/mol
Exact Mass470.01
IUPAC Name3-bromo-N-(3-cyano-4-fluorophenyl)-4-[[(2R)-1-hydroxybut-3-en-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxamide
SMILESC=C[C@H](CO)NS(=O)(=O)c1cn(C)c(C(=O)Nc2ccc(F)c(C#N)c2)c1Br
InChIInChI=1S/C17H16BrFN4O4S/c1-3-11(9-24)22-28(26,27)14-8-23(2)16(15(14)18)17(25)21-12-4-5-13(19)10(6-12)7-20/h3-6,8,11,22,24H,1,9H2,2H3,(H,21,25)/t11-/m1/s1
InChIKeySATNEYAXCLTNHM-LLVKDONJSA-N
XLogP1.88
TPSA124.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.31
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyano-4-fluorophenyl)-3-fluoro-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 144745454
[5-[(3-cyano-4-fluorophenyl)carbamoyl]-4-[(3R)-3-hydroxy-2-methylpent-4-enoxy]-1-methylpyrrol-3-yl]sulfonyl-methylidyneazanium
CID 154682286
N-(3-cyano-4-fluorophenyl)-3-[(4R)-4-hydroxyhex-5-enyl]-1-methyl-4-(methylideneamino)sulfonylpyrrole-2-carboxamide
CID 154682292
N-(3-cyano-4-fluorophenyl)-4-[(2S)-3,3-difluoro-2-methylbutyl]sulfonyl-3-fluoro-1-methylpyrrole-2-carboxamide
CID 159330964
N-(3-cyano-4-fluorophenyl)-3-[(3S)-3-hydroxy-2-methylhex-5-enoxy]-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 155062071
N-(3-cyano-4-fluorophenyl)-3-[[(1S)-1-(hydroxymethyl)-2-methylidenecyclopropyl]methoxy]-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 155062092
3-bromo-N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxamide
CID 90467617
N-(3-cyano-4-fluorophenyl)-3-[(3R)-5,5-difluoro-3-hydroxypent-4-enoxy]-1-methyl-4-(methylideneamino)sulfonylpyrrole-2-carboxamide
CID 155061945
(3S)-N-(3-cyano-4-fluorophenyl)-3-ethenyl-3-(hydroxymethyl)-7-methyl-1-oxo-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 154682306
4-(butan-2-ylsulfamoyl)-N-(3-cyano-4-fluorophenyl)-1-methylpyrrole-2-carboxamide
CID 123773962
3-chloro-N-(3-cyano-4-fluorophenyl)-1-propan-2-yl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 121294898
5-acetyl-2,4-dibromo-N-(3-cyano-4-fluorophenyl)-1-methylpyrrole-3-carboxamide
CID 139551993

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3-cyano-4-fluorophenyl)-4-[[(2R)-1-hydroxybut-3-en-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 3-bromo-N-(3-cyano-4-fluorophenyl)-4-[[(2R)-1-hydroxybut-3-en-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxamide (CID 155060306) is 3-bromo-N-(3-cyano-4-fluorophenyl)-4-[[(2R)-1-hydroxybut-3-en-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 3-bromo-N-(3-cyano-4-fluorophenyl)-4-[[(2R)-1-hydroxybut-3-en-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 3-bromo-N-(3-cyano-4-fluorophenyl)-4-[[(2R)-1-hydroxybut-3-en-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxamide is C=C[C@H](CO)NS(=O)(=O)c1cn(C)c(C(=O)Nc2ccc(F)c(C#N)c2)c1Br.
What is the InChIKey of 3-bromo-N-(3-cyano-4-fluorophenyl)-4-[[(2R)-1-hydroxybut-3-en-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is SATNEYAXCLTNHM-LLVKDONJSA-N. The full InChI is InChI=1S/C17H16BrFN4O4S/c1-3-11(9-24)22-28(26,27)14-8-23(2)16(15(14)18)17(25)21-12-4-5-13(19)10(6-12)7-20/h3-6,8,11,22,24H,1,9H2,2H3,(H,21,25)/t11-/m1/s1.
What are the key properties of 3-bromo-N-(3-cyano-4-fluorophenyl)-4-[[(2R)-1-hydroxybut-3-en-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxamide?
3-bromo-N-(3-cyano-4-fluorophenyl)-4-[[(2R)-1-hydroxybut-3-en-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 471.31 g/mol, XLogP of 1.88, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3-cyano-4-fluorophenyl)-4-[[(2R)-1-hydroxybut-3-en-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 155060306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).