N-(3-chloro-4,5-difluorophenyl)-4-[(1-fluoro-2-methylpropan-2-yl)sulfamoyl]-1-methylpyrrole-2-carboxamide

C16H17ClF3N3O3S — CID 121294839

IUPACN-(3-chloro-4,5-difluorophenyl)-4-[(1-fluoro-2-methylpropan-2-yl)sulfamoyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)NC(C)(C)CF)cc1C(=O)Nc1cc(F)c(F)c(Cl)c1
InChIInChI=1S/C16H17ClF3N3O3S/c1-16(2,8-18)22-27(25,26)10-6-13(23(3)7-10)15(24)21-9-4-11(17)14(20)12(19)5-9/h4-7,22H,8H2,1-3H3,(H,21,24)
InChIKeyOQRUFRODGVETAS-UHFFFAOYSA-N
MW423.84 g/mol
LogP3.24
Rot. Bonds6

About N-(3-chloro-4,5-difluorophenyl)-4-[(1-fluoro-2-methylpropan-2-yl)sulfamoyl]-1-methylpyrrole-2-carboxamide

N-(3-chloro-4,5-difluorophenyl)-4-[(1-fluoro-2-methylpropan-2-yl)sulfamoyl]-1-methylpyrrole-2-carboxamide (PubChem CID 121294839) has the molecular formula C16H17ClF3N3O3S and a molecular weight of 423.84 g/mol. Its IUPAC name is N-(3-chloro-4,5-difluorophenyl)-4-[(1-fluoro-2-methylpropan-2-yl)sulfamoyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4,5-difluorophenyl)-4-[(1-fluoro-2-methylpropan-2-yl)sulfamoyl]-1-methylpyrrole-2-carboxamide
PubChem CID121294839
Molecular FormulaC16H17ClF3N3O3S
Molecular Weight423.84 g/mol
Exact Mass423.06
IUPAC NameN-(3-chloro-4,5-difluorophenyl)-4-[(1-fluoro-2-methylpropan-2-yl)sulfamoyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)NC(C)(C)CF)cc1C(=O)Nc1cc(F)c(F)c(Cl)c1
InChIInChI=1S/C16H17ClF3N3O3S/c1-16(2,8-18)22-27(25,26)10-6-13(23(3)7-10)15(24)21-9-4-11(17)14(20)12(19)5-9/h4-7,22H,8H2,1-3H3,(H,21,24)
InChIKeyOQRUFRODGVETAS-UHFFFAOYSA-N
XLogP3.24
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.84
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-1-methyl-4-[(1,1,1-trifluoro-3-methoxy-2-methylpropan-2-yl)sulfamoyl]pyrrole-2-carboxamide
CID 121294979
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-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
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-chloro-4,5-difluorophenyl)-1-methyl-4-[1-(trifluoromethyl)cyclopropyl]sulfinamoylpyrrole-2-carboxamide
CID 126493608
N-(3,4-difluorophenyl)-4-[(3-hydroxycyclobutyl)sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 121294822
N-(4-chlorophenyl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 17399030
N-(3,5-dichlorophenyl)-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 55631483
N-(3-bromo-4-fluorophenyl)-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 121294938
N-(4-carbamoylphenyl)-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide
CID 29374337

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4,5-difluorophenyl)-4-[(1-fluoro-2-methylpropan-2-yl)sulfamoyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-(3-chloro-4,5-difluorophenyl)-4-[(1-fluoro-2-methylpropan-2-yl)sulfamoyl]-1-methylpyrrole-2-carboxamide (CID 121294839) is N-(3-chloro-4,5-difluorophenyl)-4-[(1-fluoro-2-methylpropan-2-yl)sulfamoyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-(3-chloro-4,5-difluorophenyl)-4-[(1-fluoro-2-methylpropan-2-yl)sulfamoyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-(3-chloro-4,5-difluorophenyl)-4-[(1-fluoro-2-methylpropan-2-yl)sulfamoyl]-1-methylpyrrole-2-carboxamide is Cn1cc(S(=O)(=O)NC(C)(C)CF)cc1C(=O)Nc1cc(F)c(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4,5-difluorophenyl)-4-[(1-fluoro-2-methylpropan-2-yl)sulfamoyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is OQRUFRODGVETAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3N3O3S/c1-16(2,8-18)22-27(25,26)10-6-13(23(3)7-10)15(24)21-9-4-11(17)14(20)12(19)5-9/h4-7,22H,8H2,1-3H3,(H,21,24).
What are the key properties of N-(3-chloro-4,5-difluorophenyl)-4-[(1-fluoro-2-methylpropan-2-yl)sulfamoyl]-1-methylpyrrole-2-carboxamide?
N-(3-chloro-4,5-difluorophenyl)-4-[(1-fluoro-2-methylpropan-2-yl)sulfamoyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 423.84 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4,5-difluorophenyl)-4-[(1-fluoro-2-methylpropan-2-yl)sulfamoyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 121294839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).