N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-fluoro-4-methylbenzenesulfonamide

C12H12F3N3O2S — CID 56805891

IUPACN-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-fluoro-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cnn(CC(F)F)c2)cc1F
InChIInChI=1S/C12H12F3N3O2S/c1-8-2-3-10(4-11(8)13)21(19,20)17-9-5-16-18(6-9)7-12(14)15/h2-6,12,17H,7H2,1H3
InChIKeySMRAISYVXCDCGT-UHFFFAOYSA-N
MW319.31 g/mol
LogP2.40
Rot. Bonds5

About N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-fluoro-4-methylbenzenesulfonamide

N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-fluoro-4-methylbenzenesulfonamide (PubChem CID 56805891) has the molecular formula C12H12F3N3O2S and a molecular weight of 319.31 g/mol. Its IUPAC name is N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-fluoro-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-fluoro-4-methylbenzenesulfonamide
PubChem CID56805891
Molecular FormulaC12H12F3N3O2S
Molecular Weight319.31 g/mol
Exact Mass319.06
IUPAC NameN-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-fluoro-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cnn(CC(F)F)c2)cc1F
InChIInChI=1S/C12H12F3N3O2S/c1-8-2-3-10(4-11(8)13)21(19,20)17-9-5-16-18(6-9)7-12(14)15/h2-6,12,17H,7H2,1H3
InChIKeySMRAISYVXCDCGT-UHFFFAOYSA-N
XLogP2.40
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-fluoro-4-methylbenzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-fluoro-4-methylbenzenesulfonamide?
The IUPAC name of N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-fluoro-4-methylbenzenesulfonamide (CID 56805891) is N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-fluoro-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-fluoro-4-methylbenzenesulfonamide?
The canonical SMILES for N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-fluoro-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cnn(CC(F)F)c2)cc1F.
What is the InChIKey of N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-fluoro-4-methylbenzenesulfonamide?
The InChIKey is SMRAISYVXCDCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2S/c1-8-2-3-10(4-11(8)13)21(19,20)17-9-5-16-18(6-9)7-12(14)15/h2-6,12,17H,7H2,1H3.
What are the key properties of N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-fluoro-4-methylbenzenesulfonamide?
N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-fluoro-4-methylbenzenesulfonamide has a molecular weight of 319.31 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-fluoro-4-methylbenzenesulfonamide is sourced from PubChem (CID 56805891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).