N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-[(1,1,1-trifluoro-3-methoxy-2-methylpropan-2-yl)sulfamoyl]pyrrole-2-carboxamide

C17H17ClF5N3O4S — CID 121294979

IUPACN-(3-chloro-4,5-difluorophenyl)-1-methyl-4-[(1,1,1-trifluoro-3-methoxy-2-methylpropan-2-yl)sulfamoyl]pyrrole-2-carboxamide
SMILESCOCC(C)(NS(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(Cl)c2)n(C)c1)C(F)(F)F
InChIInChI=1S/C17H17ClF5N3O4S/c1-16(8-30-3,17(21,22)23)25-31(28,29)10-6-13(26(2)7-10)15(27)24-9-4-11(18)14(20)12(19)5-9/h4-7,25H,8H2,1-3H3,(H,24,27)
InChIKeyVQDNTQDHJVCLFA-UHFFFAOYSA-N
MW489.85 g/mol
LogP3.45
Rot. Bonds7

About N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-[(1,1,1-trifluoro-3-methoxy-2-methylpropan-2-yl)sulfamoyl]pyrrole-2-carboxamide

N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-[(1,1,1-trifluoro-3-methoxy-2-methylpropan-2-yl)sulfamoyl]pyrrole-2-carboxamide (PubChem CID 121294979) has the molecular formula C17H17ClF5N3O4S and a molecular weight of 489.85 g/mol. Its IUPAC name is N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-[(1,1,1-trifluoro-3-methoxy-2-methylpropan-2-yl)sulfamoyl]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4,5-difluorophenyl)-1-methyl-4-[(1,1,1-trifluoro-3-methoxy-2-methylpropan-2-yl)sulfamoyl]pyrrole-2-carboxamide
PubChem CID121294979
Molecular FormulaC17H17ClF5N3O4S
Molecular Weight489.85 g/mol
Exact Mass489.05
IUPAC NameN-(3-chloro-4,5-difluorophenyl)-1-methyl-4-[(1,1,1-trifluoro-3-methoxy-2-methylpropan-2-yl)sulfamoyl]pyrrole-2-carboxamide
SMILESCOCC(C)(NS(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(Cl)c2)n(C)c1)C(F)(F)F
InChIInChI=1S/C17H17ClF5N3O4S/c1-16(8-30-3,17(21,22)23)25-31(28,29)10-6-13(26(2)7-10)15(27)24-9-4-11(18)14(20)12(19)5-9/h4-7,25H,8H2,1-3H3,(H,24,27)
InChIKeyVQDNTQDHJVCLFA-UHFFFAOYSA-N
XLogP3.45
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.85
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4,5-difluorophenyl)-4-[(1-fluoro-2-methylpropan-2-yl)sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 121294839
4-[(1-carbamoylcyclopropyl)methylsulfonyl]-N-(3-chloro-4,5-difluorophenyl)-1-methylpyrrole-2-carboxamide
CID 158952621
N-(3-bromo-4,5-difluorophenyl)-1-methyl-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide;sulfane
CID 162030369
N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-[1-(trifluoromethyl)cyclopropyl]sulfinamoylpyrrole-2-carboxamide
CID 126493608
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-bromo-4,5-difluorophenyl)-1-methyl-4-(2-methylpropylsulfonyl)pyrrole-2-carboxamide
CID 152808936
4-[1-(tert-butylcarbamoyl)-2-oxocyclopropyl]-N-(3-chloro-4,5-difluorophenyl)-1-methylpyrrole-2-carboxamide
CID 126493638
3-chloro-N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoylamino)pyrrole-2-carboxamide
CID 142392507
N-(3-bromo-4-fluorophenyl)-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 121294938
4-(2-methoxyethoxysulfamoyl)-1-methylpyrrole-2-carboxylic acid
CID 82706005
N-(4-fluoro-3-methylphenyl)-1-methyl-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide;sulfane
CID 159175155
N-(3,4-difluorophenyl)-4-[(3-hydroxycyclobutyl)sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 121294822

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-[(1,1,1-trifluoro-3-methoxy-2-methylpropan-2-yl)sulfamoyl]pyrrole-2-carboxamide?
The IUPAC name of 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) is N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-[(1,1,1-trifluoro-3-methoxy-2-methylpropan-2-yl)sulfamoyl]pyrrole-2-carboxamide.
What is the SMILES notation for N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-[(1,1,1-trifluoro-3-methoxy-2-methylpropan-2-yl)sulfamoyl]pyrrole-2-carboxamide?
The canonical SMILES for N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-[(1,1,1-trifluoro-3-methoxy-2-methylpropan-2-yl)sulfamoyl]pyrrole-2-carboxamide is COCC(C)(NS(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(Cl)c2)n(C)c1)C(F)(F)F.
What is the InChIKey of N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-[(1,1,1-trifluoro-3-methoxy-2-methylpropan-2-yl)sulfamoyl]pyrrole-2-carboxamide?
The InChIKey is VQDNTQDHJVCLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF5N3O4S/c1-16(8-30-3,17(21,22)23)25-31(28,29)10-6-13(26(2)7-10)15(27)24-9-4-11(18)14(20)12(19)5-9/h4-7,25H,8H2,1-3H3,(H,24,27).
What are the key properties of N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-[(1,1,1-trifluoro-3-methoxy-2-methylpropan-2-yl)sulfamoyl]pyrrole-2-carboxamide?
N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-[(1,1,1-trifluoro-3-methoxy-2-methylpropan-2-yl)sulfamoyl]pyrrole-2-carboxamide has a molecular weight of 489.85 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-[(1,1,1-trifluoro-3-methoxy-2-methylpropan-2-yl)sulfamoyl]pyrrole-2-carboxamide is sourced from PubChem (CID 121294979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).