N-(3-bromo-4,5-difluorophenyl)-1-methyl-4-(2-methylpropylsulfonyl)pyrrole-2-carboxamide

C16H17BrF2N2O3S — CID 152808936

IUPACN-(3-bromo-4,5-difluorophenyl)-1-methyl-4-(2-methylpropylsulfonyl)pyrrole-2-carboxamide
SMILESCC(C)CS(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(Br)c2)n(C)c1
InChIInChI=1S/C16H17BrF2N2O3S/c1-9(2)8-25(23,24)11-6-14(21(3)7-11)16(22)20-10-4-12(17)15(19)13(18)5-10/h4-7,9H,8H2,1-3H3,(H,20,22)
InChIKeySQDOIQDFKGGVDS-UHFFFAOYSA-N
MW435.29 g/mol
LogP3.75
Rot. Bonds5

About N-(3-bromo-4,5-difluorophenyl)-1-methyl-4-(2-methylpropylsulfonyl)pyrrole-2-carboxamide

N-(3-bromo-4,5-difluorophenyl)-1-methyl-4-(2-methylpropylsulfonyl)pyrrole-2-carboxamide (PubChem CID 152808936) has the molecular formula C16H17BrF2N2O3S and a molecular weight of 435.29 g/mol. Its IUPAC name is N-(3-bromo-4,5-difluorophenyl)-1-methyl-4-(2-methylpropylsulfonyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-4,5-difluorophenyl)-1-methyl-4-(2-methylpropylsulfonyl)pyrrole-2-carboxamide
PubChem CID152808936
Molecular FormulaC16H17BrF2N2O3S
Molecular Weight435.29 g/mol
Exact Mass434.01
IUPAC NameN-(3-bromo-4,5-difluorophenyl)-1-methyl-4-(2-methylpropylsulfonyl)pyrrole-2-carboxamide
SMILESCC(C)CS(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(Br)c2)n(C)c1
InChIInChI=1S/C16H17BrF2N2O3S/c1-9(2)8-25(23,24)11-6-14(21(3)7-11)16(22)20-10-4-12(17)15(19)13(18)5-10/h4-7,9H,8H2,1-3H3,(H,20,22)
InChIKeySQDOIQDFKGGVDS-UHFFFAOYSA-N
XLogP3.75
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.29
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-bromo-4,5-difluorophenyl)-1-methyl-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide;sulfane
CID 162030369
4-[(1-carbamoylcyclopropyl)methylsulfonyl]-N-(3-chloro-4,5-difluorophenyl)-1-methylpyrrole-2-carboxamide
CID 158952621
N-(3-bromo-4-fluorophenyl)-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 121294938
N-(3-chloro-4,5-difluorophenyl)-4-[(1-fluoro-2-methylpropan-2-yl)sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 121294839
N-(3-cyano-2,4-difluorophenyl)-1-methyl-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]sulfonylpyrrole-2-carboxamide;sulfane
CID 160574461
N-(2-chloro-4-pyridinyl)-1-methyl-4-[(2S)-2-(trifluoromethyl)butyl]sulfonylpyrrole-2-carboxamide;sulfane
CID 159827438
N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-[(1,1,1-trifluoro-3-methoxy-2-methylpropan-2-yl)sulfamoyl]pyrrole-2-carboxamide
CID 121294979
N-(4-fluoro-3-methylphenyl)-4-[(3-hydroxycyclobutyl)methylsulfonyl]-1-methylpyrrole-2-carboxamide
CID 149029187
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-sulfamoylpyrrole-2-carboxamide
CID 126493643
4-(butan-2-ylsulfamoyl)-N-(3-cyano-4-fluorophenyl)-1-methylpyrrole-2-carboxamide
CID 123773962
5-[(3-cyano-5-fluorophenyl)carbamoyl]-1-methylpyrrole-3-sulfonic acid;hydrochloride
CID 174939775

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4,5-difluorophenyl)-1-methyl-4-(2-methylpropylsulfonyl)pyrrole-2-carboxamide?
The IUPAC name of N-(3-bromo-4,5-difluorophenyl)-1-methyl-4-(2-methylpropylsulfonyl)pyrrole-2-carboxamide (CID 152808936) is N-(3-bromo-4,5-difluorophenyl)-1-methyl-4-(2-methylpropylsulfonyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-(3-bromo-4,5-difluorophenyl)-1-methyl-4-(2-methylpropylsulfonyl)pyrrole-2-carboxamide?
The canonical SMILES for N-(3-bromo-4,5-difluorophenyl)-1-methyl-4-(2-methylpropylsulfonyl)pyrrole-2-carboxamide is CC(C)CS(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(Br)c2)n(C)c1.
What is the InChIKey of N-(3-bromo-4,5-difluorophenyl)-1-methyl-4-(2-methylpropylsulfonyl)pyrrole-2-carboxamide?
The InChIKey is SQDOIQDFKGGVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrF2N2O3S/c1-9(2)8-25(23,24)11-6-14(21(3)7-11)16(22)20-10-4-12(17)15(19)13(18)5-10/h4-7,9H,8H2,1-3H3,(H,20,22).
What are the key properties of N-(3-bromo-4,5-difluorophenyl)-1-methyl-4-(2-methylpropylsulfonyl)pyrrole-2-carboxamide?
N-(3-bromo-4,5-difluorophenyl)-1-methyl-4-(2-methylpropylsulfonyl)pyrrole-2-carboxamide has a molecular weight of 435.29 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4,5-difluorophenyl)-1-methyl-4-(2-methylpropylsulfonyl)pyrrole-2-carboxamide is sourced from PubChem (CID 152808936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).