3-chloro-N-(3-chloro-2,4-difluorophenyl)-4-(2,2-dimethylpropylsulfonyl)-1-methylpyrrole-2-carboxamide

C17H18Cl2F2N2O3S — CID 158870079

IUPAC3-chloro-N-(3-chloro-2,4-difluorophenyl)-4-(2,2-dimethylpropylsulfonyl)-1-methylpyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)CC(C)(C)C)c(Cl)c1C(=O)Nc1ccc(F)c(Cl)c1F
InChIInChI=1S/C17H18Cl2F2N2O3S/c1-17(2,3)8-27(25,26)11-7-23(4)15(13(11)19)16(24)22-10-6-5-9(20)12(18)14(10)21/h5-7H,8H2,1-4H3,(H,22,24)
InChIKeyJBSSSAGOFIRIFI-UHFFFAOYSA-N
MW439.31 g/mol
LogP4.68
Rot. Bonds4

About 3-chloro-N-(3-chloro-2,4-difluorophenyl)-4-(2,2-dimethylpropylsulfonyl)-1-methylpyrrole-2-carboxamide

3-chloro-N-(3-chloro-2,4-difluorophenyl)-4-(2,2-dimethylpropylsulfonyl)-1-methylpyrrole-2-carboxamide (PubChem CID 158870079) has the molecular formula C17H18Cl2F2N2O3S and a molecular weight of 439.31 g/mol. Its IUPAC name is 3-chloro-N-(3-chloro-2,4-difluorophenyl)-4-(2,2-dimethylpropylsulfonyl)-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(3-chloro-2,4-difluorophenyl)-4-(2,2-dimethylpropylsulfonyl)-1-methylpyrrole-2-carboxamide
PubChem CID158870079
Molecular FormulaC17H18Cl2F2N2O3S
Molecular Weight439.31 g/mol
Exact Mass438.04
IUPAC Name3-chloro-N-(3-chloro-2,4-difluorophenyl)-4-(2,2-dimethylpropylsulfonyl)-1-methylpyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)CC(C)(C)C)c(Cl)c1C(=O)Nc1ccc(F)c(Cl)c1F
InChIInChI=1S/C17H18Cl2F2N2O3S/c1-17(2,3)8-27(25,26)11-7-23(4)15(13(11)19)16(24)22-10-6-5-9(20)12(18)14(10)21/h5-7H,8H2,1-4H3,(H,22,24)
InChIKeyJBSSSAGOFIRIFI-UHFFFAOYSA-N
XLogP4.68
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 54.68
H-Bond Donors ≤ 51
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-fluoro-2-methyl-4-pyridinyl)-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 118302142
3-chloro-N-(3,4-difluorophenyl)-1-methyl-4-[(1,1,1-trifluoropropan-2-ylamino)sulfamoyl]pyrrole-2-carboxamide
CID 162609065
3-chloro-N-(6-chloro-5-fluoro-2-pyridinyl)-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 166687312
N-(6-bromo-5-fluoro-2-pyridinyl)-3-chloro-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 166687331
3-chloro-4-[(3,3-difluoro-1-methylcyclobutyl)methylsulfonyl]-N-(2-fluoro-4-pyridinyl)-1-methylpyrrole-2-carboxamide
CID 162088853
3-chloro-N-(2-cyano-4-fluoro-3-methylphenyl)-1-methyl-4-[propa-1,2-dienyl-[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 146384141
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-(2-cyano-3-fluoro-4-pyridinyl)-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 118302199
N-(2-bromo-4-pyridinyl)-3-chloro-4-[[(2R)-3,3-difluorobutan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 118302048
4-[(tert-butylamino)sulfanylamino]-3-chloro-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide
CID 142392399
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-cyano-4-fluorophenyl)-4-[(2S)-3,3-difluoro-2-methylbutyl]sulfonyl-3-fluoro-1-methylpyrrole-2-carboxamide
CID 159330964

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-chloro-2,4-difluorophenyl)-4-(2,2-dimethylpropylsulfonyl)-1-methylpyrrole-2-carboxamide?
The IUPAC name of 3-chloro-N-(3-chloro-2,4-difluorophenyl)-4-(2,2-dimethylpropylsulfonyl)-1-methylpyrrole-2-carboxamide (CID 158870079) is 3-chloro-N-(3-chloro-2,4-difluorophenyl)-4-(2,2-dimethylpropylsulfonyl)-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(3-chloro-2,4-difluorophenyl)-4-(2,2-dimethylpropylsulfonyl)-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 3-chloro-N-(3-chloro-2,4-difluorophenyl)-4-(2,2-dimethylpropylsulfonyl)-1-methylpyrrole-2-carboxamide is Cn1cc(S(=O)(=O)CC(C)(C)C)c(Cl)c1C(=O)Nc1ccc(F)c(Cl)c1F.
What is the InChIKey of 3-chloro-N-(3-chloro-2,4-difluorophenyl)-4-(2,2-dimethylpropylsulfonyl)-1-methylpyrrole-2-carboxamide?
The InChIKey is JBSSSAGOFIRIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2F2N2O3S/c1-17(2,3)8-27(25,26)11-7-23(4)15(13(11)19)16(24)22-10-6-5-9(20)12(18)14(10)21/h5-7H,8H2,1-4H3,(H,22,24).
What are the key properties of 3-chloro-N-(3-chloro-2,4-difluorophenyl)-4-(2,2-dimethylpropylsulfonyl)-1-methylpyrrole-2-carboxamide?
3-chloro-N-(3-chloro-2,4-difluorophenyl)-4-(2,2-dimethylpropylsulfonyl)-1-methylpyrrole-2-carboxamide has a molecular weight of 439.31 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-chloro-2,4-difluorophenyl)-4-(2,2-dimethylpropylsulfonyl)-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 158870079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).