N-[5-chloro-2-(4-chloro-1,5-dimethylpyrazol-3-yl)-6-(difluoromethoxy)-3-fluorophenyl]methanesulfonamide

C13H12Cl2F3N3O3S — CID 87981599

IUPACN-[5-chloro-2-(4-chloro-1,5-dimethylpyrazol-3-yl)-6-(difluoromethoxy)-3-fluorophenyl]methanesulfonamide
SMILESCc1c(Cl)c(-c2c(F)cc(Cl)c(OC(F)F)c2NS(C)(=O)=O)nn1C
InChIInChI=1S/C13H12Cl2F3N3O3S/c1-5-9(15)10(19-21(5)2)8-7(16)4-6(14)12(24-13(17)18)11(8)20-25(3,22)23/h4,13,20H,1-3H3
InChIKeyVNUSIKDDJAJDAR-UHFFFAOYSA-N
MW418.22 g/mol
LogP3.81
Rot. Bonds5

About N-[5-chloro-2-(4-chloro-1,5-dimethylpyrazol-3-yl)-6-(difluoromethoxy)-3-fluorophenyl]methanesulfonamide

N-[5-chloro-2-(4-chloro-1,5-dimethylpyrazol-3-yl)-6-(difluoromethoxy)-3-fluorophenyl]methanesulfonamide (PubChem CID 87981599) has the molecular formula C13H12Cl2F3N3O3S and a molecular weight of 418.22 g/mol. Its IUPAC name is N-[5-chloro-2-(4-chloro-1,5-dimethylpyrazol-3-yl)-6-(difluoromethoxy)-3-fluorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-chloro-2-(4-chloro-1,5-dimethylpyrazol-3-yl)-6-(difluoromethoxy)-3-fluorophenyl]methanesulfonamide
PubChem CID87981599
Molecular FormulaC13H12Cl2F3N3O3S
Molecular Weight418.22 g/mol
Exact Mass416.99
IUPAC NameN-[5-chloro-2-(4-chloro-1,5-dimethylpyrazol-3-yl)-6-(difluoromethoxy)-3-fluorophenyl]methanesulfonamide
SMILESCc1c(Cl)c(-c2c(F)cc(Cl)c(OC(F)F)c2NS(C)(=O)=O)nn1C
InChIInChI=1S/C13H12Cl2F3N3O3S/c1-5-9(15)10(19-21(5)2)8-7(16)4-6(14)12(24-13(17)18)11(8)20-25(3,22)23/h4,13,20H,1-3H3
InChIKeyVNUSIKDDJAJDAR-UHFFFAOYSA-N
XLogP3.81
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.22
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(4-chloro-1,5-dimethylpyrazol-3-yl)-6-(difluoromethoxy)-3-fluorophenyl]methanesulfonamide?
The IUPAC name of N-[5-chloro-2-(4-chloro-1,5-dimethylpyrazol-3-yl)-6-(difluoromethoxy)-3-fluorophenyl]methanesulfonamide (CID 87981599) is N-[5-chloro-2-(4-chloro-1,5-dimethylpyrazol-3-yl)-6-(difluoromethoxy)-3-fluorophenyl]methanesulfonamide.
What is the SMILES notation for N-[5-chloro-2-(4-chloro-1,5-dimethylpyrazol-3-yl)-6-(difluoromethoxy)-3-fluorophenyl]methanesulfonamide?
The canonical SMILES for N-[5-chloro-2-(4-chloro-1,5-dimethylpyrazol-3-yl)-6-(difluoromethoxy)-3-fluorophenyl]methanesulfonamide is Cc1c(Cl)c(-c2c(F)cc(Cl)c(OC(F)F)c2NS(C)(=O)=O)nn1C.
What is the InChIKey of N-[5-chloro-2-(4-chloro-1,5-dimethylpyrazol-3-yl)-6-(difluoromethoxy)-3-fluorophenyl]methanesulfonamide?
The InChIKey is VNUSIKDDJAJDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2F3N3O3S/c1-5-9(15)10(19-21(5)2)8-7(16)4-6(14)12(24-13(17)18)11(8)20-25(3,22)23/h4,13,20H,1-3H3.
What are the key properties of N-[5-chloro-2-(4-chloro-1,5-dimethylpyrazol-3-yl)-6-(difluoromethoxy)-3-fluorophenyl]methanesulfonamide?
N-[5-chloro-2-(4-chloro-1,5-dimethylpyrazol-3-yl)-6-(difluoromethoxy)-3-fluorophenyl]methanesulfonamide has a molecular weight of 418.22 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(4-chloro-1,5-dimethylpyrazol-3-yl)-6-(difluoromethoxy)-3-fluorophenyl]methanesulfonamide is sourced from PubChem (CID 87981599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).