N-[1-(2-cyanoethyl)pyrazol-3-yl]-2,5-difluoro-4-methylbenzenesulfonamide

C13H12F2N4O2S — CID 84587593

IUPACN-[1-(2-cyanoethyl)pyrazol-3-yl]-2,5-difluoro-4-methylbenzenesulfonamide
SMILESCc1cc(F)c(S(=O)(=O)Nc2ccn(CCC#N)n2)cc1F
InChIInChI=1S/C13H12F2N4O2S/c1-9-7-11(15)12(8-10(9)14)22(20,21)18-13-3-6-19(17-13)5-2-4-16/h3,6-8H,2,5H2,1H3,(H,17,18)
InChIKeyMCAZFGDPFCSHKC-UHFFFAOYSA-N
MW326.33 g/mol
LogP2.18
Rot. Bonds5

About N-[1-(2-cyanoethyl)pyrazol-3-yl]-2,5-difluoro-4-methylbenzenesulfonamide

N-[1-(2-cyanoethyl)pyrazol-3-yl]-2,5-difluoro-4-methylbenzenesulfonamide (PubChem CID 84587593) has the molecular formula C13H12F2N4O2S and a molecular weight of 326.33 g/mol. Its IUPAC name is N-[1-(2-cyanoethyl)pyrazol-3-yl]-2,5-difluoro-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(2-cyanoethyl)pyrazol-3-yl]-2,5-difluoro-4-methylbenzenesulfonamide
PubChem CID84587593
Molecular FormulaC13H12F2N4O2S
Molecular Weight326.33 g/mol
Exact Mass326.06
IUPAC NameN-[1-(2-cyanoethyl)pyrazol-3-yl]-2,5-difluoro-4-methylbenzenesulfonamide
SMILESCc1cc(F)c(S(=O)(=O)Nc2ccn(CCC#N)n2)cc1F
InChIInChI=1S/C13H12F2N4O2S/c1-9-7-11(15)12(8-10(9)14)22(20,21)18-13-3-6-19(17-13)5-2-4-16/h3,6-8H,2,5H2,1H3,(H,17,18)
InChIKeyMCAZFGDPFCSHKC-UHFFFAOYSA-N
XLogP2.18
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-N-(1-methyl-1H-pyrazol-5-yl)benzenesulfonamide
CID 2808893
N-(1-methyl-1H-pyrazol-5-yl)-4-(trifluoromethyl)benzene-1-sulfonamide
CID 5014150
4-(tert-butyl)-N-(1-methyl-1H-pyrazol-5-yl)benzenesulfonamide
CID 2808927
4-methyl-N-(2-methylpyrazol-3-yl)benzenesulfonamide
CID 2808888
N-[1-(3-fluorobenzyl)-1H-pyrazol-3-yl]ethanesulfonamide
CID 17022757
N-[1-(3-fluorobenzyl)-1H-pyrazol-3-yl]methanesulfonamide
CID 19582053
3-cyano-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-N-propylbenzenesulfonamide
CID 53588627
4-cyano-N-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
CID 53589939
2-fluoro-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 53597597
N-(1-ethylpyrazol-3-yl)-3-(methylsulfanylmethyl)benzenesulfonamide
CID 56731081
2,4-difluoro-N-[1-(3-methoxypropyl)pyrazol-3-yl]-5-methylbenzenesulfonamide
CID 71973923
2-cyano-3-fluoro-N-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
CID 71997589

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-cyanoethyl)pyrazol-3-yl]-2,5-difluoro-4-methylbenzenesulfonamide?
The IUPAC name of N-[1-(2-cyanoethyl)pyrazol-3-yl]-2,5-difluoro-4-methylbenzenesulfonamide (CID 84587593) is N-[1-(2-cyanoethyl)pyrazol-3-yl]-2,5-difluoro-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-(2-cyanoethyl)pyrazol-3-yl]-2,5-difluoro-4-methylbenzenesulfonamide?
The canonical SMILES for N-[1-(2-cyanoethyl)pyrazol-3-yl]-2,5-difluoro-4-methylbenzenesulfonamide is Cc1cc(F)c(S(=O)(=O)Nc2ccn(CCC#N)n2)cc1F.
What is the InChIKey of N-[1-(2-cyanoethyl)pyrazol-3-yl]-2,5-difluoro-4-methylbenzenesulfonamide?
The InChIKey is MCAZFGDPFCSHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N4O2S/c1-9-7-11(15)12(8-10(9)14)22(20,21)18-13-3-6-19(17-13)5-2-4-16/h3,6-8H,2,5H2,1H3,(H,17,18).
What are the key properties of N-[1-(2-cyanoethyl)pyrazol-3-yl]-2,5-difluoro-4-methylbenzenesulfonamide?
N-[1-(2-cyanoethyl)pyrazol-3-yl]-2,5-difluoro-4-methylbenzenesulfonamide has a molecular weight of 326.33 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-cyanoethyl)pyrazol-3-yl]-2,5-difluoro-4-methylbenzenesulfonamide is sourced from PubChem (CID 84587593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).