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

C16H9Br2F4N3O2S — CID 22745991

IUPAC4-[1-(3,5-dibromophenyl)-3-(difluoromethyl)pyrazol-5-yl]-2,6-difluorobenzenesulfonamide
SMILESNS(=O)(=O)c1c(F)cc(-c2cc(C(F)F)nn2-c2cc(Br)cc(Br)c2)cc1F
InChIInChI=1S/C16H9Br2F4N3O2S/c17-8-3-9(18)5-10(4-8)25-14(6-13(24-25)16(21)22)7-1-11(19)15(12(20)2-7)28(23,26)27/h1-6,16H,(H2,23,26,27)
InChIKeyUEACZEIECVJPTA-UHFFFAOYSA-N
MW543.13 g/mol
LogP4.93
Rot. Bonds4

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

4-[1-(3,5-dibromophenyl)-3-(difluoromethyl)pyrazol-5-yl]-2,6-difluorobenzenesulfonamide (PubChem CID 22745991) has the molecular formula C16H9Br2F4N3O2S and a molecular weight of 543.13 g/mol. Its IUPAC name is 4-[1-(3,5-dibromophenyl)-3-(difluoromethyl)pyrazol-5-yl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[1-(3,5-dibromophenyl)-3-(difluoromethyl)pyrazol-5-yl]-2,6-difluorobenzenesulfonamide
PubChem CID22745991
Molecular FormulaC16H9Br2F4N3O2S
Molecular Weight543.13 g/mol
Exact Mass540.87
IUPAC Name4-[1-(3,5-dibromophenyl)-3-(difluoromethyl)pyrazol-5-yl]-2,6-difluorobenzenesulfonamide
SMILESNS(=O)(=O)c1c(F)cc(-c2cc(C(F)F)nn2-c2cc(Br)cc(Br)c2)cc1F
InChIInChI=1S/C16H9Br2F4N3O2S/c17-8-3-9(18)5-10(4-8)25-14(6-13(24-25)16(21)22)7-1-11(19)15(12(20)2-7)28(23,26)27/h1-6,16H,(H2,23,26,27)
InChIKeyUEACZEIECVJPTA-UHFFFAOYSA-N
XLogP4.93
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.13
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,5-dibromophenyl)-3-(difluoromethyl)pyrazol-5-yl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of 4-[1-(3,5-dibromophenyl)-3-(difluoromethyl)pyrazol-5-yl]-2,6-difluorobenzenesulfonamide (CID 22745991) is 4-[1-(3,5-dibromophenyl)-3-(difluoromethyl)pyrazol-5-yl]-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for 4-[1-(3,5-dibromophenyl)-3-(difluoromethyl)pyrazol-5-yl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for 4-[1-(3,5-dibromophenyl)-3-(difluoromethyl)pyrazol-5-yl]-2,6-difluorobenzenesulfonamide is NS(=O)(=O)c1c(F)cc(-c2cc(C(F)F)nn2-c2cc(Br)cc(Br)c2)cc1F.
What is the InChIKey of 4-[1-(3,5-dibromophenyl)-3-(difluoromethyl)pyrazol-5-yl]-2,6-difluorobenzenesulfonamide?
The InChIKey is UEACZEIECVJPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Br2F4N3O2S/c17-8-3-9(18)5-10(4-8)25-14(6-13(24-25)16(21)22)7-1-11(19)15(12(20)2-7)28(23,26)27/h1-6,16H,(H2,23,26,27).
What are the key properties of 4-[1-(3,5-dibromophenyl)-3-(difluoromethyl)pyrazol-5-yl]-2,6-difluorobenzenesulfonamide?
4-[1-(3,5-dibromophenyl)-3-(difluoromethyl)pyrazol-5-yl]-2,6-difluorobenzenesulfonamide has a molecular weight of 543.13 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,5-dibromophenyl)-3-(difluoromethyl)pyrazol-5-yl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 22745991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).