N-(3,4-difluorophenyl)-3-fluoro-4-[(4-hydroxyoxolan-3-yl)sulfamoyl]-1-methylpyrrole-2-carboxamide

C16H16F3N3O5S — CID 146336928

IUPACN-(3,4-difluorophenyl)-3-fluoro-4-[(4-hydroxyoxolan-3-yl)sulfamoyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)NC2COCC2O)c(F)c1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C16H16F3N3O5S/c1-22-5-13(28(25,26)21-11-6-27-7-12(11)23)14(19)15(22)16(24)20-8-2-3-9(17)10(18)4-8/h2-5,11-12,21,23H,6-7H2,1H3,(H,20,24)
InChIKeyATTIFQKGJIIYDL-UHFFFAOYSA-N
MW419.38 g/mol
LogP0.73
Rot. Bonds5

About N-(3,4-difluorophenyl)-3-fluoro-4-[(4-hydroxyoxolan-3-yl)sulfamoyl]-1-methylpyrrole-2-carboxamide

N-(3,4-difluorophenyl)-3-fluoro-4-[(4-hydroxyoxolan-3-yl)sulfamoyl]-1-methylpyrrole-2-carboxamide (PubChem CID 146336928) has the molecular formula C16H16F3N3O5S and a molecular weight of 419.38 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-3-fluoro-4-[(4-hydroxyoxolan-3-yl)sulfamoyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-3-fluoro-4-[(4-hydroxyoxolan-3-yl)sulfamoyl]-1-methylpyrrole-2-carboxamide
PubChem CID146336928
Molecular FormulaC16H16F3N3O5S
Molecular Weight419.38 g/mol
Exact Mass419.08
IUPAC NameN-(3,4-difluorophenyl)-3-fluoro-4-[(4-hydroxyoxolan-3-yl)sulfamoyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)NC2COCC2O)c(F)c1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C16H16F3N3O5S/c1-22-5-13(28(25,26)21-11-6-27-7-12(11)23)14(19)15(22)16(24)20-8-2-3-9(17)10(18)4-8/h2-5,11-12,21,23H,6-7H2,1H3,(H,20,24)
InChIKeyATTIFQKGJIIYDL-UHFFFAOYSA-N
XLogP0.73
TPSA109.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-difluorophenyl)-3-fluoro-4-[[(1R,2R)-2-(hydroxymethyl)cyclopentyl]sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 146336930
(3R,4R)-3-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]sulfonylamino]-4-(sulfanylmethyl)pyrrolidine-1-carboxylic acid
CID 155315594
3-fluoro-4-[[2-(hydroxymethyl)cyclopentyl]sulfamoyl]-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide
CID 146336996
3-fluoro-4-[[(1R,2S)-2-(hydroxymethyl)cyclopentyl]sulfamoyl]-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide
CID 146336997
N-(3,4-difluorophenyl)-4-[[(4R)-1-[2-(ethylamino)-2-oxoacetyl]-3,3-difluoropiperidin-4-yl]sulfamoyl]-3-fluoro-1-methylpyrrole-2-carboxamide
CID 163201915
2-[[5-[(3,4-difluorophenyl)carbamoyl]-4-fluoro-1-methylpyrrol-3-yl]sulfonylamino]-3-methoxybutanoic acid
CID 139462792
N-(3-amino-4-fluorophenyl)-3-fluoro-1-methyl-4-[(3-methyloxetan-3-yl)sulfamoyl]pyrrole-2-carboxamide
CID 163458267
N-(3,4-difluorophenyl)-4-[(3-hydroxycyclobutyl)sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 121294822
1-O-tert-butyl 3-O-ethyl 4-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]sulfonylamino]pyrrolidine-1,3-dicarboxylate
CID 146363193
N-(3-cyano-4-fluorophenyl)-3-fluoro-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 144745454
3-chloro-N-(3,4-difluorophenyl)-1-methyl-4-[(1,1,1-trifluoropropan-2-ylamino)sulfamoyl]pyrrole-2-carboxamide
CID 162609065
(3R)-N-(3,4-difluorophenyl)-7-methyl-1-oxo-3-phenyl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 139471248

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-3-fluoro-4-[(4-hydroxyoxolan-3-yl)sulfamoyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-3-fluoro-4-[(4-hydroxyoxolan-3-yl)sulfamoyl]-1-methylpyrrole-2-carboxamide (CID 146336928) is N-(3,4-difluorophenyl)-3-fluoro-4-[(4-hydroxyoxolan-3-yl)sulfamoyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-3-fluoro-4-[(4-hydroxyoxolan-3-yl)sulfamoyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-3-fluoro-4-[(4-hydroxyoxolan-3-yl)sulfamoyl]-1-methylpyrrole-2-carboxamide is Cn1cc(S(=O)(=O)NC2COCC2O)c(F)c1C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-3-fluoro-4-[(4-hydroxyoxolan-3-yl)sulfamoyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is ATTIFQKGJIIYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O5S/c1-22-5-13(28(25,26)21-11-6-27-7-12(11)23)14(19)15(22)16(24)20-8-2-3-9(17)10(18)4-8/h2-5,11-12,21,23H,6-7H2,1H3,(H,20,24).
What are the key properties of N-(3,4-difluorophenyl)-3-fluoro-4-[(4-hydroxyoxolan-3-yl)sulfamoyl]-1-methylpyrrole-2-carboxamide?
N-(3,4-difluorophenyl)-3-fluoro-4-[(4-hydroxyoxolan-3-yl)sulfamoyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 419.38 g/mol, XLogP of 0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-3-fluoro-4-[(4-hydroxyoxolan-3-yl)sulfamoyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 146336928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).