3-chloro-N-(3,4-difluorophenyl)-1-methyl-4-[(1,1,1-trifluoropropan-2-ylamino)sulfamoyl]pyrrole-2-carboxamide

C15H14ClF5N4O3S — CID 162609065

IUPAC3-chloro-N-(3,4-difluorophenyl)-1-methyl-4-[(1,1,1-trifluoropropan-2-ylamino)sulfamoyl]pyrrole-2-carboxamide
SMILESCC(NNS(=O)(=O)c1cn(C)c(C(=O)Nc2ccc(F)c(F)c2)c1Cl)C(F)(F)F
InChIInChI=1S/C15H14ClF5N4O3S/c1-7(15(19,20)21)23-24-29(27,28)11-6-25(2)13(12(11)16)14(26)22-8-3-4-9(17)10(18)5-8/h3-7,23-24H,1-2H3,(H,22,26)
InChIKeyBDWYEIIHMZBKAB-UHFFFAOYSA-N
MW460.81 g/mol
LogP2.94
Rot. Bonds6

About 3-chloro-N-(3,4-difluorophenyl)-1-methyl-4-[(1,1,1-trifluoropropan-2-ylamino)sulfamoyl]pyrrole-2-carboxamide

3-chloro-N-(3,4-difluorophenyl)-1-methyl-4-[(1,1,1-trifluoropropan-2-ylamino)sulfamoyl]pyrrole-2-carboxamide (PubChem CID 162609065) has the molecular formula C15H14ClF5N4O3S and a molecular weight of 460.81 g/mol. Its IUPAC name is 3-chloro-N-(3,4-difluorophenyl)-1-methyl-4-[(1,1,1-trifluoropropan-2-ylamino)sulfamoyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(3,4-difluorophenyl)-1-methyl-4-[(1,1,1-trifluoropropan-2-ylamino)sulfamoyl]pyrrole-2-carboxamide
PubChem CID162609065
Molecular FormulaC15H14ClF5N4O3S
Molecular Weight460.81 g/mol
Exact Mass460.04
IUPAC Name3-chloro-N-(3,4-difluorophenyl)-1-methyl-4-[(1,1,1-trifluoropropan-2-ylamino)sulfamoyl]pyrrole-2-carboxamide
SMILESCC(NNS(=O)(=O)c1cn(C)c(C(=O)Nc2ccc(F)c(F)c2)c1Cl)C(F)(F)F
InChIInChI=1S/C15H14ClF5N4O3S/c1-7(15(19,20)21)23-24-29(27,28)11-6-25(2)13(12(11)16)14(26)22-8-3-4-9(17)10(18)5-8/h3-7,23-24H,1-2H3,(H,22,26)
InChIKeyBDWYEIIHMZBKAB-UHFFFAOYSA-N
XLogP2.94
TPSA92.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.81
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-difluorophenyl)-1-methyl-3-[(E)-prop-1-enyl]-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide
CID 139462791
3-chloro-N-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide
CID 123270381
3-chloro-N-(2-cyano-4-pyridinyl)-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide
CID 123670491
3-chloro-N-(2-chloro-4-pyridinyl)-4-[[(2R)-3,3-difluorobutan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 118302349
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
N-(2-bromo-4-pyridinyl)-3-chloro-4-[[(2R)-3,3-difluorobutan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 118302048
3-chloro-4-[[(2R)-3,3-difluorobutan-2-yl]sulfamoyl]-1-methyl-N-[2-(trifluoromethyl)-4-pyridinyl]pyrrole-2-carboxamide
CID 118295581
N-(3-chloro-4-fluorophenyl)-1,3-dimethyl-4-[methyl-[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 146384186
3-chloro-N-(3-fluoro-2-methyl-4-pyridinyl)-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 118302142
3-chloro-N-(3-chloro-2,5,6-trifluoro-4-pyridinyl)-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 118302158
2-[[5-[(3,4-difluorophenyl)carbamoyl]-4-fluoro-1-methylpyrrol-3-yl]sulfonylamino]-3-methoxybutanoic acid
CID 139462792
3-chloro-N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoylamino)pyrrole-2-carboxamide
CID 142392507

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3,4-difluorophenyl)-1-methyl-4-[(1,1,1-trifluoropropan-2-ylamino)sulfamoyl]pyrrole-2-carboxamide?
The IUPAC name of 3-chloro-N-(3,4-difluorophenyl)-1-methyl-4-[(1,1,1-trifluoropropan-2-ylamino)sulfamoyl]pyrrole-2-carboxamide (CID 162609065) is 3-chloro-N-(3,4-difluorophenyl)-1-methyl-4-[(1,1,1-trifluoropropan-2-ylamino)sulfamoyl]pyrrole-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(3,4-difluorophenyl)-1-methyl-4-[(1,1,1-trifluoropropan-2-ylamino)sulfamoyl]pyrrole-2-carboxamide?
The canonical SMILES for 3-chloro-N-(3,4-difluorophenyl)-1-methyl-4-[(1,1,1-trifluoropropan-2-ylamino)sulfamoyl]pyrrole-2-carboxamide is CC(NNS(=O)(=O)c1cn(C)c(C(=O)Nc2ccc(F)c(F)c2)c1Cl)C(F)(F)F.
What is the InChIKey of 3-chloro-N-(3,4-difluorophenyl)-1-methyl-4-[(1,1,1-trifluoropropan-2-ylamino)sulfamoyl]pyrrole-2-carboxamide?
The InChIKey is BDWYEIIHMZBKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF5N4O3S/c1-7(15(19,20)21)23-24-29(27,28)11-6-25(2)13(12(11)16)14(26)22-8-3-4-9(17)10(18)5-8/h3-7,23-24H,1-2H3,(H,22,26).
What are the key properties of 3-chloro-N-(3,4-difluorophenyl)-1-methyl-4-[(1,1,1-trifluoropropan-2-ylamino)sulfamoyl]pyrrole-2-carboxamide?
3-chloro-N-(3,4-difluorophenyl)-1-methyl-4-[(1,1,1-trifluoropropan-2-ylamino)sulfamoyl]pyrrole-2-carboxamide has a molecular weight of 460.81 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3,4-difluorophenyl)-1-methyl-4-[(1,1,1-trifluoropropan-2-ylamino)sulfamoyl]pyrrole-2-carboxamide is sourced from PubChem (CID 162609065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).