3-chloro-N-(4-cyano-1,5-dimethylpyrazol-3-yl)-4-(difluoromethoxy)benzenesulfonamide

C13H11ClF2N4O3S — CID 167957192

IUPAC3-chloro-N-(4-cyano-1,5-dimethylpyrazol-3-yl)-4-(difluoromethoxy)benzenesulfonamide
SMILESCc1c(C#N)c(NS(=O)(=O)c2ccc(OC(F)F)c(Cl)c2)nn1C
InChIInChI=1S/C13H11ClF2N4O3S/c1-7-9(6-17)12(18-20(7)2)19-24(21,22)8-3-4-11(10(14)5-8)23-13(15)16/h3-5,13H,1-2H3,(H,18,19)
InChIKeyRMLDQUCUMSWYIA-UHFFFAOYSA-N
MW376.77 g/mol
LogP2.66
Rot. Bonds5

About 3-chloro-N-(4-cyano-1,5-dimethylpyrazol-3-yl)-4-(difluoromethoxy)benzenesulfonamide

3-chloro-N-(4-cyano-1,5-dimethylpyrazol-3-yl)-4-(difluoromethoxy)benzenesulfonamide (PubChem CID 167957192) has the molecular formula C13H11ClF2N4O3S and a molecular weight of 376.77 g/mol. Its IUPAC name is 3-chloro-N-(4-cyano-1,5-dimethylpyrazol-3-yl)-4-(difluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-(4-cyano-1,5-dimethylpyrazol-3-yl)-4-(difluoromethoxy)benzenesulfonamide
PubChem CID167957192
Molecular FormulaC13H11ClF2N4O3S
Molecular Weight376.77 g/mol
Exact Mass376.02
IUPAC Name3-chloro-N-(4-cyano-1,5-dimethylpyrazol-3-yl)-4-(difluoromethoxy)benzenesulfonamide
SMILESCc1c(C#N)c(NS(=O)(=O)c2ccc(OC(F)F)c(Cl)c2)nn1C
InChIInChI=1S/C13H11ClF2N4O3S/c1-7-9(6-17)12(18-20(7)2)19-24(21,22)8-3-4-11(10(14)5-8)23-13(15)16/h3-5,13H,1-2H3,(H,18,19)
InChIKeyRMLDQUCUMSWYIA-UHFFFAOYSA-N
XLogP2.66
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.77
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-cyano-1,5-dimethylpyrazol-3-yl)-4-(difluoromethoxy)benzenesulfonamide?
The IUPAC name of 3-chloro-N-(4-cyano-1,5-dimethylpyrazol-3-yl)-4-(difluoromethoxy)benzenesulfonamide (CID 167957192) is 3-chloro-N-(4-cyano-1,5-dimethylpyrazol-3-yl)-4-(difluoromethoxy)benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-(4-cyano-1,5-dimethylpyrazol-3-yl)-4-(difluoromethoxy)benzenesulfonamide?
The canonical SMILES for 3-chloro-N-(4-cyano-1,5-dimethylpyrazol-3-yl)-4-(difluoromethoxy)benzenesulfonamide is Cc1c(C#N)c(NS(=O)(=O)c2ccc(OC(F)F)c(Cl)c2)nn1C.
What is the InChIKey of 3-chloro-N-(4-cyano-1,5-dimethylpyrazol-3-yl)-4-(difluoromethoxy)benzenesulfonamide?
The InChIKey is RMLDQUCUMSWYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF2N4O3S/c1-7-9(6-17)12(18-20(7)2)19-24(21,22)8-3-4-11(10(14)5-8)23-13(15)16/h3-5,13H,1-2H3,(H,18,19).
What are the key properties of 3-chloro-N-(4-cyano-1,5-dimethylpyrazol-3-yl)-4-(difluoromethoxy)benzenesulfonamide?
3-chloro-N-(4-cyano-1,5-dimethylpyrazol-3-yl)-4-(difluoromethoxy)benzenesulfonamide has a molecular weight of 376.77 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-cyano-1,5-dimethylpyrazol-3-yl)-4-(difluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 167957192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).