N-(3-cyano-2,4-difluorophenyl)-1-methyl-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]sulfonylpyrrole-2-carboxamide;sulfane

C17H16F5N3O3S2 — CID 160574461

IUPACN-(3-cyano-2,4-difluorophenyl)-1-methyl-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]sulfonylpyrrole-2-carboxamide;sulfane
SMILESC[C@H](CS(=O)(=O)c1cc(C(=O)Nc2ccc(F)c(C#N)c2F)n(C)c1)C(F)(F)F.S
InChIInChI=1S/C17H14F5N3O3S.H2S/c1-9(17(20,21)22)8-29(27,28)10-5-14(25(2)7-10)16(26)24-13-4-3-12(18)11(6-23)15(13)19;/h3-5,7,9H,8H2,1-2H3,(H,24,26);1H2/t9-;/m1./s1
InChIKeyRAYSRFPUNYYEMR-SBSPUUFOSA-N
MW469.46 g/mol
LogP3.51
Rot. Bonds5

About N-(3-cyano-2,4-difluorophenyl)-1-methyl-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]sulfonylpyrrole-2-carboxamide;sulfane

N-(3-cyano-2,4-difluorophenyl)-1-methyl-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]sulfonylpyrrole-2-carboxamide;sulfane (PubChem CID 160574461) has the molecular formula C17H16F5N3O3S2 and a molecular weight of 469.46 g/mol. Its IUPAC name is N-(3-cyano-2,4-difluorophenyl)-1-methyl-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]sulfonylpyrrole-2-carboxamide;sulfane.

Molecular Properties

Compound NameN-(3-cyano-2,4-difluorophenyl)-1-methyl-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]sulfonylpyrrole-2-carboxamide;sulfane
PubChem CID160574461
Molecular FormulaC17H16F5N3O3S2
Molecular Weight469.46 g/mol
Exact Mass469.06
IUPAC NameN-(3-cyano-2,4-difluorophenyl)-1-methyl-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]sulfonylpyrrole-2-carboxamide;sulfane
SMILESC[C@H](CS(=O)(=O)c1cc(C(=O)Nc2ccc(F)c(C#N)c2F)n(C)c1)C(F)(F)F.S
InChIInChI=1S/C17H14F5N3O3S.H2S/c1-9(17(20,21)22)8-29(27,28)10-5-14(25(2)7-10)16(26)24-13-4-3-12(18)11(6-23)15(13)19;/h3-5,7,9H,8H2,1-2H3,(H,24,26);1H2/t9-;/m1./s1
InChIKeyRAYSRFPUNYYEMR-SBSPUUFOSA-N
XLogP3.51
TPSA91.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3-cyano-2,4-difluorophenyl)-1-methyl-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]sulfonylpyrrole-2-carboxamide;sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-N-(2,3,4-trifluorophenyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 121294965
N-(3-cyano-2-fluorophenyl)-1-methyl-4-[[(2R)-1,1,1-trifluorobut-3-yn-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 159446291
N-(3-bromo-4,5-difluorophenyl)-1-methyl-4-(2-methylpropylsulfonyl)pyrrole-2-carboxamide
CID 152808936
5-chloro-N-(3-cyano-2,4-difluorophenyl)-3-fluoro-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide
CID 123857661
N-(3-cyano-4-fluorophenyl)-4-(4-hydroxy-2,2-dimethylbutyl)sulfonyl-1-methylpyrrole-2-carboxamide
CID 147955389
4-(butan-2-ylsulfamoyl)-N-(3-cyano-4-fluorophenyl)-1-methylpyrrole-2-carboxamide
CID 123773962
N-(4-fluoro-3-methylphenyl)-1-methyl-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide;sulfane
CID 159175155
N-(3-cyano-4-fluorophenyl)-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 126493643
N-(3-cyano-4-fluorophenyl)-4-[(2S)-3,3-difluoro-2-methylbutyl]sulfonyl-3-fluoro-1-methylpyrrole-2-carboxamide
CID 159330964
N-(2-chloro-4-pyridinyl)-1-methyl-4-[(2S)-2-(trifluoromethyl)butyl]sulfonylpyrrole-2-carboxamide;sulfane
CID 159827438
N-(3-bromo-4-fluorophenyl)-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 121294938
4-[[(2R)-1,1-difluoropropan-2-yl]sulfamoyl]-N-[4-fluoro-2-(fluoromethyl)-3-methylphenyl]-1-methylpyrrole-2-carboxamide
CID 146384258

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-2,4-difluorophenyl)-1-methyl-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]sulfonylpyrrole-2-carboxamide;sulfane?
The IUPAC name of N-(3-cyano-2,4-difluorophenyl)-1-methyl-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]sulfonylpyrrole-2-carboxamide;sulfane (CID 160574461) is N-(3-cyano-2,4-difluorophenyl)-1-methyl-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]sulfonylpyrrole-2-carboxamide;sulfane.
What is the SMILES notation for N-(3-cyano-2,4-difluorophenyl)-1-methyl-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]sulfonylpyrrole-2-carboxamide;sulfane?
The canonical SMILES for N-(3-cyano-2,4-difluorophenyl)-1-methyl-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]sulfonylpyrrole-2-carboxamide;sulfane is C[C@H](CS(=O)(=O)c1cc(C(=O)Nc2ccc(F)c(C#N)c2F)n(C)c1)C(F)(F)F.S.
What is the InChIKey of N-(3-cyano-2,4-difluorophenyl)-1-methyl-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]sulfonylpyrrole-2-carboxamide;sulfane?
The InChIKey is RAYSRFPUNYYEMR-SBSPUUFOSA-N. The full InChI is InChI=1S/C17H14F5N3O3S.H2S/c1-9(17(20,21)22)8-29(27,28)10-5-14(25(2)7-10)16(26)24-13-4-3-12(18)11(6-23)15(13)19;/h3-5,7,9H,8H2,1-2H3,(H,24,26);1H2/t9-;/m1./s1.
What are the key properties of N-(3-cyano-2,4-difluorophenyl)-1-methyl-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]sulfonylpyrrole-2-carboxamide;sulfane?
N-(3-cyano-2,4-difluorophenyl)-1-methyl-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]sulfonylpyrrole-2-carboxamide;sulfane has a molecular weight of 469.46 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-2,4-difluorophenyl)-1-methyl-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]sulfonylpyrrole-2-carboxamide;sulfane is sourced from PubChem (CID 160574461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).