4-[5-(3,5-dichloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide

C17H13Cl2F2N3O3S — CID 10575436

IUPAC4-[5-(3,5-dichloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCOc1c(Cl)cc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C17H13Cl2F2N3O3S/c1-27-16-12(18)6-9(7-13(16)19)15-8-14(17(20)21)23-24(15)10-2-4-11(5-3-10)28(22,25)26/h2-8,17H,1H3,(H2,22,25,26)
InChIKeyATGNWRJVESLUOP-UHFFFAOYSA-N
MW448.28 g/mol
LogP4.44
Rot. Bonds5

About 4-[5-(3,5-dichloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide

4-[5-(3,5-dichloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 10575436) has the molecular formula C17H13Cl2F2N3O3S and a molecular weight of 448.28 g/mol. Its IUPAC name is 4-[5-(3,5-dichloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(3,5-dichloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID10575436
Molecular FormulaC17H13Cl2F2N3O3S
Molecular Weight448.28 g/mol
Exact Mass447.00
IUPAC Name4-[5-(3,5-dichloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCOc1c(Cl)cc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C17H13Cl2F2N3O3S/c1-27-16-12(18)6-9(7-13(16)19)15-8-14(17(20)21)23-24(15)10-2-4-11(5-3-10)28(22,25)26/h2-8,17H,1H3,(H2,22,25,26)
InChIKeyATGNWRJVESLUOP-UHFFFAOYSA-N
XLogP4.44
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.28
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(3,5-dichloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 10575436) is 4-[5-(3,5-dichloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(3,5-dichloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(3,5-dichloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide is COc1c(Cl)cc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl.
What is the InChIKey of 4-[5-(3,5-dichloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is ATGNWRJVESLUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2F2N3O3S/c1-27-16-12(18)6-9(7-13(16)19)15-8-14(17(20)21)23-24(15)10-2-4-11(5-3-10)28(22,25)26/h2-8,17H,1H3,(H2,22,25,26).
What are the key properties of 4-[5-(3,5-dichloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-(3,5-dichloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 448.28 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dichloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 10575436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).