2-[5-(3-bromo-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide

C17H14BrF2N3O3S — CID 67662320

IUPAC2-[5-(3-bromo-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCOc1ccc(-c2cc(C(F)F)nn2-c2ccccc2S(N)(=O)=O)cc1Br
InChIInChI=1S/C17H14BrF2N3O3S/c1-26-15-7-6-10(8-11(15)18)14-9-12(17(19)20)22-23(14)13-4-2-3-5-16(13)27(21,24)25/h2-9,17H,1H3,(H2,21,24,25)
InChIKeyCSUVNPZTRAJZJF-UHFFFAOYSA-N
MW458.28 g/mol
LogP3.90
Rot. Bonds5

About 2-[5-(3-bromo-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide

2-[5-(3-bromo-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 67662320) has the molecular formula C17H14BrF2N3O3S and a molecular weight of 458.28 g/mol. Its IUPAC name is 2-[5-(3-bromo-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[5-(3-bromo-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID67662320
Molecular FormulaC17H14BrF2N3O3S
Molecular Weight458.28 g/mol
Exact Mass456.99
IUPAC Name2-[5-(3-bromo-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCOc1ccc(-c2cc(C(F)F)nn2-c2ccccc2S(N)(=O)=O)cc1Br
InChIInChI=1S/C17H14BrF2N3O3S/c1-26-15-7-6-10(8-11(15)18)14-9-12(17(19)20)22-23(14)13-4-2-3-5-16(13)27(21,24)25/h2-9,17H,1H3,(H2,21,24,25)
InChIKeyCSUVNPZTRAJZJF-UHFFFAOYSA-N
XLogP3.90
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.28
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(3-chloro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 67662512
2-[5-(2-benzofuran-1-yl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 67663460
2-[3,5-bis(4-bromophenyl)pyrazol-1-yl]benzenesulfonamide
CID 67580581
1-[4-[5-(3-chloro-4-methoxyphenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]phenyl]-1-hydroxyurea
CID 22505133
3-(difluoromethyl)-1-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole
CID 67736071
lithium [4-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]phenyl]sulfonylazanide
CID 23690247
2-[5-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-1-yl]benzenesulfonamide
CID 67581249
2-[4-chloro-5-(3-chloro-4-methoxyphenyl)pyrazol-1-yl]benzenesulfonamide
CID 67663434
2-[5-(4-fluoro-2-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 67648328
2-[3-(2-bromophenyl)-5-(4-chlorophenyl)pyrazol-1-yl]benzenesulfonamide
CID 67581147
2-[3-(difluoromethyl)-1-(4-fluorophenyl)pyrazol-5-yl]benzenesulfonamide
CID 67662509
2-[3-(4-chlorophenyl)-5-(3,4-dichlorophenyl)pyrazol-1-yl]benzenesulfonamide
CID 67580377

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-bromo-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 2-[5-(3-bromo-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 67662320) is 2-[5-(3-bromo-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 2-[5-(3-bromo-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 2-[5-(3-bromo-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide is COc1ccc(-c2cc(C(F)F)nn2-c2ccccc2S(N)(=O)=O)cc1Br.
What is the InChIKey of 2-[5-(3-bromo-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is CSUVNPZTRAJZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF2N3O3S/c1-26-15-7-6-10(8-11(15)18)14-9-12(17(19)20)22-23(14)13-4-2-3-5-16(13)27(21,24)25/h2-9,17H,1H3,(H2,21,24,25).
What are the key properties of 2-[5-(3-bromo-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide?
2-[5-(3-bromo-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 458.28 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-bromo-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 67662320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).