3-chloro-N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoylamino)pyrrole-2-carboxamide

C15H13Cl2F5N4O3S — CID 142392507

IUPAC3-chloro-N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoylamino)pyrrole-2-carboxamide
SMILESCC(NS(=O)(=O)Nc1cn(C)c(C(=O)Nc2cc(F)c(F)c(Cl)c2)c1Cl)C(F)(F)F
InChIInChI=1S/C15H13Cl2F5N4O3S/c1-6(15(20,21)22)24-30(28,29)25-10-5-26(2)13(11(10)17)14(27)23-7-3-8(16)12(19)9(18)4-7/h3-6,24-25H,1-2H3,(H,23,27)
InChIKeyHRPHUEWPFZVHFX-UHFFFAOYSA-N
MW495.26 g/mol
LogP4.06
Rot. Bonds6

About 3-chloro-N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoylamino)pyrrole-2-carboxamide

3-chloro-N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoylamino)pyrrole-2-carboxamide (PubChem CID 142392507) has the molecular formula C15H13Cl2F5N4O3S and a molecular weight of 495.26 g/mol. Its IUPAC name is 3-chloro-N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoylamino)pyrrole-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoylamino)pyrrole-2-carboxamide
PubChem CID142392507
Molecular FormulaC15H13Cl2F5N4O3S
Molecular Weight495.26 g/mol
Exact Mass494.00
IUPAC Name3-chloro-N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoylamino)pyrrole-2-carboxamide
SMILESCC(NS(=O)(=O)Nc1cn(C)c(C(=O)Nc2cc(F)c(F)c(Cl)c2)c1Cl)C(F)(F)F
InChIInChI=1S/C15H13Cl2F5N4O3S/c1-6(15(20,21)22)24-30(28,29)25-10-5-26(2)13(11(10)17)14(27)23-7-3-8(16)12(19)9(18)4-7/h3-6,24-25H,1-2H3,(H,23,27)
InChIKeyHRPHUEWPFZVHFX-UHFFFAOYSA-N
XLogP4.06
TPSA92.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.26
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-methyl-4-[[1-(trifluoromethyl)cyclopropyl]sulfamoylamino]-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide
CID 162608482
N-(3-chloro-4,5-difluorophenyl)-1,5-dimethyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 121294880
4-[(tert-butylamino)sulfanylamino]-3-chloro-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide
CID 142392399
3-chloro-N-(3,4-difluorophenyl)-1-methyl-4-[(1,1,1-trifluoropropan-2-ylamino)sulfamoyl]pyrrole-2-carboxamide
CID 162609065
3-chloro-4-[(1,5-difluoro-3-methylpentan-3-yl)sulfamoylamino]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide
CID 142392406
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
N-(3-bromo-4,5-difluorophenyl)-1-methyl-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide;sulfane
CID 162030369
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-(3-chloro-2,5,6-trifluoro-4-pyridinyl)-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 118302158
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-cyano-4-pyridinyl)-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide
CID 123670491
N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-[1-(trifluoromethyl)cyclopropyl]sulfinamoylpyrrole-2-carboxamide
CID 126493608

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoylamino)pyrrole-2-carboxamide?
The IUPAC name of 3-chloro-N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoylamino)pyrrole-2-carboxamide (CID 142392507) is 3-chloro-N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoylamino)pyrrole-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoylamino)pyrrole-2-carboxamide?
The canonical SMILES for 3-chloro-N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoylamino)pyrrole-2-carboxamide is CC(NS(=O)(=O)Nc1cn(C)c(C(=O)Nc2cc(F)c(F)c(Cl)c2)c1Cl)C(F)(F)F.
What is the InChIKey of 3-chloro-N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoylamino)pyrrole-2-carboxamide?
The InChIKey is HRPHUEWPFZVHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2F5N4O3S/c1-6(15(20,21)22)24-30(28,29)25-10-5-26(2)13(11(10)17)14(27)23-7-3-8(16)12(19)9(18)4-7/h3-6,24-25H,1-2H3,(H,23,27).
What are the key properties of 3-chloro-N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoylamino)pyrrole-2-carboxamide?
3-chloro-N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoylamino)pyrrole-2-carboxamide has a molecular weight of 495.26 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoylamino)pyrrole-2-carboxamide is sourced from PubChem (CID 142392507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).