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

C12H12F3N3O2S — CID 56805890

IUPACN-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)Nc1cnn(CC(F)F)c1
InChIInChI=1S/C12H12F3N3O2S/c1-8-4-9(13)2-3-11(8)21(19,20)17-10-5-16-18(6-10)7-12(14)15/h2-6,12,17H,7H2,1H3
InChIKeyDHAYSNIGZGQBQG-UHFFFAOYSA-N
MW319.31 g/mol
LogP2.40
Rot. Bonds5

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

N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-fluoro-2-methylbenzenesulfonamide (PubChem CID 56805890) 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]-4-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-fluoro-2-methylbenzenesulfonamide
PubChem CID56805890
Molecular FormulaC12H12F3N3O2S
Molecular Weight319.31 g/mol
Exact Mass319.06
IUPAC NameN-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)Nc1cnn(CC(F)F)c1
InChIInChI=1S/C12H12F3N3O2S/c1-8-4-9(13)2-3-11(8)21(19,20)17-10-5-16-18(6-10)7-12(14)15/h2-6,12,17H,7H2,1H3
InChIKeyDHAYSNIGZGQBQG-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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-fluoro-2-methylbenzenesulfonamide (CID 56805890) is N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-fluoro-2-methylbenzenesulfonamide is Cc1cc(F)ccc1S(=O)(=O)Nc1cnn(CC(F)F)c1.
What is the InChIKey of N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-fluoro-2-methylbenzenesulfonamide?
The InChIKey is DHAYSNIGZGQBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2S/c1-8-4-9(13)2-3-11(8)21(19,20)17-10-5-16-18(6-10)7-12(14)15/h2-6,12,17H,7H2,1H3.
What are the key properties of N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-fluoro-2-methylbenzenesulfonamide?
N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-fluoro-2-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]-4-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 56805890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).