4-[3-(difluoromethyl)-1-(3,4-difluorophenyl)pyrazol-5-yl]-2,6-difluorobenzenesulfonamide

C16H9F6N3O2S — CID 22745434

IUPAC4-[3-(difluoromethyl)-1-(3,4-difluorophenyl)pyrazol-5-yl]-2,6-difluorobenzenesulfonamide
SMILESNS(=O)(=O)c1c(F)cc(-c2cc(C(F)F)nn2-c2ccc(F)c(F)c2)cc1F
InChIInChI=1S/C16H9F6N3O2S/c17-9-2-1-8(5-10(9)18)25-14(6-13(24-25)16(21)22)7-3-11(19)15(12(20)4-7)28(23,26)27/h1-6,16H,(H2,23,26,27)
InChIKeyYDQRMCOYKNHIJX-UHFFFAOYSA-N
MW421.32 g/mol
LogP3.68
Rot. Bonds4

About 4-[3-(difluoromethyl)-1-(3,4-difluorophenyl)pyrazol-5-yl]-2,6-difluorobenzenesulfonamide

4-[3-(difluoromethyl)-1-(3,4-difluorophenyl)pyrazol-5-yl]-2,6-difluorobenzenesulfonamide (PubChem CID 22745434) has the molecular formula C16H9F6N3O2S and a molecular weight of 421.32 g/mol. Its IUPAC name is 4-[3-(difluoromethyl)-1-(3,4-difluorophenyl)pyrazol-5-yl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[3-(difluoromethyl)-1-(3,4-difluorophenyl)pyrazol-5-yl]-2,6-difluorobenzenesulfonamide
PubChem CID22745434
Molecular FormulaC16H9F6N3O2S
Molecular Weight421.32 g/mol
Exact Mass421.03
IUPAC Name4-[3-(difluoromethyl)-1-(3,4-difluorophenyl)pyrazol-5-yl]-2,6-difluorobenzenesulfonamide
SMILESNS(=O)(=O)c1c(F)cc(-c2cc(C(F)F)nn2-c2ccc(F)c(F)c2)cc1F
InChIInChI=1S/C16H9F6N3O2S/c17-9-2-1-8(5-10(9)18)25-14(6-13(24-25)16(21)22)7-3-11(19)15(12(20)4-7)28(23,26)27/h1-6,16H,(H2,23,26,27)
InChIKeyYDQRMCOYKNHIJX-UHFFFAOYSA-N
XLogP3.68
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethyl)-1-(3,4-difluorophenyl)pyrazol-5-yl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of 4-[3-(difluoromethyl)-1-(3,4-difluorophenyl)pyrazol-5-yl]-2,6-difluorobenzenesulfonamide (CID 22745434) is 4-[3-(difluoromethyl)-1-(3,4-difluorophenyl)pyrazol-5-yl]-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for 4-[3-(difluoromethyl)-1-(3,4-difluorophenyl)pyrazol-5-yl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for 4-[3-(difluoromethyl)-1-(3,4-difluorophenyl)pyrazol-5-yl]-2,6-difluorobenzenesulfonamide is NS(=O)(=O)c1c(F)cc(-c2cc(C(F)F)nn2-c2ccc(F)c(F)c2)cc1F.
What is the InChIKey of 4-[3-(difluoromethyl)-1-(3,4-difluorophenyl)pyrazol-5-yl]-2,6-difluorobenzenesulfonamide?
The InChIKey is YDQRMCOYKNHIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F6N3O2S/c17-9-2-1-8(5-10(9)18)25-14(6-13(24-25)16(21)22)7-3-11(19)15(12(20)4-7)28(23,26)27/h1-6,16H,(H2,23,26,27).
What are the key properties of 4-[3-(difluoromethyl)-1-(3,4-difluorophenyl)pyrazol-5-yl]-2,6-difluorobenzenesulfonamide?
4-[3-(difluoromethyl)-1-(3,4-difluorophenyl)pyrazol-5-yl]-2,6-difluorobenzenesulfonamide has a molecular weight of 421.32 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethyl)-1-(3,4-difluorophenyl)pyrazol-5-yl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 22745434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).