3-chloro-1-methyl-4-[[1-(trifluoromethyl)cyclopropyl]sulfamoylamino]-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide

C16H13ClF6N4O3S — CID 162608482

IUPAC3-chloro-1-methyl-4-[[1-(trifluoromethyl)cyclopropyl]sulfamoylamino]-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide
SMILESCn1cc(NS(=O)(=O)NC2(C(F)(F)F)CC2)c(Cl)c1C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C16H13ClF6N4O3S/c1-27-6-10(25-31(29,30)26-15(2-3-15)16(21,22)23)11(17)13(27)14(28)24-7-4-8(18)12(20)9(19)5-7/h4-6,25-26H,2-3H2,1H3,(H,24,28)
InChIKeyITCCIDKARMPGDU-UHFFFAOYSA-N
MW490.81 g/mol
LogP3.69
Rot. Bonds6

About 3-chloro-1-methyl-4-[[1-(trifluoromethyl)cyclopropyl]sulfamoylamino]-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide

3-chloro-1-methyl-4-[[1-(trifluoromethyl)cyclopropyl]sulfamoylamino]-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide (PubChem CID 162608482) has the molecular formula C16H13ClF6N4O3S and a molecular weight of 490.81 g/mol. Its IUPAC name is 3-chloro-1-methyl-4-[[1-(trifluoromethyl)cyclopropyl]sulfamoylamino]-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name3-chloro-1-methyl-4-[[1-(trifluoromethyl)cyclopropyl]sulfamoylamino]-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide
PubChem CID162608482
Molecular FormulaC16H13ClF6N4O3S
Molecular Weight490.81 g/mol
Exact Mass490.03
IUPAC Name3-chloro-1-methyl-4-[[1-(trifluoromethyl)cyclopropyl]sulfamoylamino]-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide
SMILESCn1cc(NS(=O)(=O)NC2(C(F)(F)F)CC2)c(Cl)c1C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C16H13ClF6N4O3S/c1-27-6-10(25-31(29,30)26-15(2-3-15)16(21,22)23)11(17)13(27)14(28)24-7-4-8(18)12(20)9(19)5-7/h4-6,25-26H,2-3H2,1H3,(H,24,28)
InChIKeyITCCIDKARMPGDU-UHFFFAOYSA-N
XLogP3.69
TPSA92.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.81
LogP ≤ 53.69
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-N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoylamino)pyrrole-2-carboxamide
CID 142392507
4-[(tert-butylamino)sulfanylamino]-3-chloro-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide
CID 142392399
N-(2-chloro-4-pyridinyl)-3-fluoro-1-methyl-4-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]pyrrole-2-carboxamide
CID 118302169
N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-[1-(trifluoromethyl)cyclopropyl]sulfinamoylpyrrole-2-carboxamide
CID 126493608
3-chloro-4-[(1,5-difluoro-3-methylpentan-3-yl)sulfamoylamino]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide
CID 142392406
3-fluoro-N-(2-fluoro-4-pyridinyl)-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]sulfamoyl]pyrrole-2-carboxamide
CID 118302186
3-chloro-N-(2-chloro-4-pyridinyl)-1-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]sulfanylpyrrole-2-carboxamide
CID 144898818
3-chloro-N-(3,4-difluorophenyl)-1-methyl-4-[(1,1,1-trifluoropropan-2-ylamino)sulfamoyl]pyrrole-2-carboxamide
CID 162609065
3-chloro-N-(3-chloro-2,4-difluorophenyl)-4-(2,2-dimethylpropylsulfonyl)-1-methylpyrrole-2-carboxamide
CID 158870079
N-[4-chloro-3-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]phenyl]-1-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pyrrole-2-carboxamide
CID 118669705
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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-methyl-4-[[1-(trifluoromethyl)cyclopropyl]sulfamoylamino]-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide?
The IUPAC name of 3-chloro-1-methyl-4-[[1-(trifluoromethyl)cyclopropyl]sulfamoylamino]-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide (CID 162608482) is 3-chloro-1-methyl-4-[[1-(trifluoromethyl)cyclopropyl]sulfamoylamino]-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide.
What is the SMILES notation for 3-chloro-1-methyl-4-[[1-(trifluoromethyl)cyclopropyl]sulfamoylamino]-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide?
The canonical SMILES for 3-chloro-1-methyl-4-[[1-(trifluoromethyl)cyclopropyl]sulfamoylamino]-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide is Cn1cc(NS(=O)(=O)NC2(C(F)(F)F)CC2)c(Cl)c1C(=O)Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of 3-chloro-1-methyl-4-[[1-(trifluoromethyl)cyclopropyl]sulfamoylamino]-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide?
The InChIKey is ITCCIDKARMPGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF6N4O3S/c1-27-6-10(25-31(29,30)26-15(2-3-15)16(21,22)23)11(17)13(27)14(28)24-7-4-8(18)12(20)9(19)5-7/h4-6,25-26H,2-3H2,1H3,(H,24,28).
What are the key properties of 3-chloro-1-methyl-4-[[1-(trifluoromethyl)cyclopropyl]sulfamoylamino]-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide?
3-chloro-1-methyl-4-[[1-(trifluoromethyl)cyclopropyl]sulfamoylamino]-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide has a molecular weight of 490.81 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-methyl-4-[[1-(trifluoromethyl)cyclopropyl]sulfamoylamino]-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide is sourced from PubChem (CID 162608482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).