N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-[1-(trifluoromethyl)cyclopropyl]sulfinamoylpyrrole-2-carboxamide

C16H13ClF5N3O2S — CID 126493608

IUPACN-(3-chloro-4,5-difluorophenyl)-1-methyl-4-[1-(trifluoromethyl)cyclopropyl]sulfinamoylpyrrole-2-carboxamide
SMILESCn1cc(S(=O)NC2(C(F)(F)F)CC2)cc1C(=O)Nc1cc(F)c(F)c(Cl)c1
InChIInChI=1S/C16H13ClF5N3O2S/c1-25-7-9(28(27)24-15(2-3-15)16(20,21)22)6-12(25)14(26)23-8-4-10(17)13(19)11(18)5-8/h4-7,24H,2-3H2,1H3,(H,23,26)
InChIKeyMAXBDJPRWYDISO-UHFFFAOYSA-N
MW441.81 g/mol
LogP3.92
Rot. Bonds5

About N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-[1-(trifluoromethyl)cyclopropyl]sulfinamoylpyrrole-2-carboxamide

N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-[1-(trifluoromethyl)cyclopropyl]sulfinamoylpyrrole-2-carboxamide (PubChem CID 126493608) has the molecular formula C16H13ClF5N3O2S and a molecular weight of 441.81 g/mol. Its IUPAC name is N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-[1-(trifluoromethyl)cyclopropyl]sulfinamoylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4,5-difluorophenyl)-1-methyl-4-[1-(trifluoromethyl)cyclopropyl]sulfinamoylpyrrole-2-carboxamide
PubChem CID126493608
Molecular FormulaC16H13ClF5N3O2S
Molecular Weight441.81 g/mol
Exact Mass441.03
IUPAC NameN-(3-chloro-4,5-difluorophenyl)-1-methyl-4-[1-(trifluoromethyl)cyclopropyl]sulfinamoylpyrrole-2-carboxamide
SMILESCn1cc(S(=O)NC2(C(F)(F)F)CC2)cc1C(=O)Nc1cc(F)c(F)c(Cl)c1
InChIInChI=1S/C16H13ClF5N3O2S/c1-25-7-9(28(27)24-15(2-3-15)16(20,21)22)6-12(25)14(26)23-8-4-10(17)13(19)11(18)5-8/h4-7,24H,2-3H2,1H3,(H,23,26)
InChIKeyMAXBDJPRWYDISO-UHFFFAOYSA-N
XLogP3.92
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.81
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyano-4-pyridinyl)-1-methyl-4-[1-(trifluoromethyl)cyclobutyl]sulfinamoylpyrrole-2-carboxamide
CID 123621326
4-[1-(tert-butylcarbamoyl)-2-oxocyclopropyl]-N-(3-chloro-4,5-difluorophenyl)-1-methylpyrrole-2-carboxamide
CID 126493638
4-[(1-carbamoylcyclopropyl)methylsulfonyl]-N-(3-chloro-4,5-difluorophenyl)-1-methylpyrrole-2-carboxamide
CID 158952621
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-methyl-4-[(1,1,1-trifluoro-3-methoxy-2-methylpropan-2-yl)sulfamoyl]pyrrole-2-carboxamide
CID 121294979
N-(3-chloro-4,5-difluorophenyl)-4-[(1-fluoro-2-methylpropan-2-yl)sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 121294839
N-(5-chloro-3,4-difluoro-2-methylphenyl)-4-(3,3-difluorocyclobutyl)sulfinamoyl-1-methylpyrrole-2-carboxamide
CID 146384263
3-chloro-N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoylamino)pyrrole-2-carboxamide
CID 142392507
N-(3-chloro-4,5-difluorophenyl)-1,5-dimethyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 121294880
N-(3-cyano-4-fluorophenyl)-1-methyl-4-propan-2-ylsulfinamoylpyrrole-2-carboxamide
CID 146384190
N-(3-bromo-4,5-difluorophenyl)-1-methyl-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide;sulfane
CID 162030369
N-(2-chloro-4-pyridinyl)-3-fluoro-1-methyl-4-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]pyrrole-2-carboxamide
CID 118302169

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-[1-(trifluoromethyl)cyclopropyl]sulfinamoylpyrrole-2-carboxamide?
The IUPAC name of N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-[1-(trifluoromethyl)cyclopropyl]sulfinamoylpyrrole-2-carboxamide (CID 126493608) is N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-[1-(trifluoromethyl)cyclopropyl]sulfinamoylpyrrole-2-carboxamide.
What is the SMILES notation for N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-[1-(trifluoromethyl)cyclopropyl]sulfinamoylpyrrole-2-carboxamide?
The canonical SMILES for N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-[1-(trifluoromethyl)cyclopropyl]sulfinamoylpyrrole-2-carboxamide is Cn1cc(S(=O)NC2(C(F)(F)F)CC2)cc1C(=O)Nc1cc(F)c(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-[1-(trifluoromethyl)cyclopropyl]sulfinamoylpyrrole-2-carboxamide?
The InChIKey is MAXBDJPRWYDISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF5N3O2S/c1-25-7-9(28(27)24-15(2-3-15)16(20,21)22)6-12(25)14(26)23-8-4-10(17)13(19)11(18)5-8/h4-7,24H,2-3H2,1H3,(H,23,26).
What are the key properties of N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-[1-(trifluoromethyl)cyclopropyl]sulfinamoylpyrrole-2-carboxamide?
N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-[1-(trifluoromethyl)cyclopropyl]sulfinamoylpyrrole-2-carboxamide has a molecular weight of 441.81 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-[1-(trifluoromethyl)cyclopropyl]sulfinamoylpyrrole-2-carboxamide is sourced from PubChem (CID 126493608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).