N-[3-[4-bromo-1-(2-methylpropyl)pyrazol-3-yl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide

C19H16BrF4N3O2S — CID 67184852

IUPACN-[3-[4-bromo-1-(2-methylpropyl)pyrazol-3-yl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
SMILESCC(C)Cn1cc(Br)c(-c2c(F)ccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1
InChIInChI=1S/C19H16BrF4N3O2S/c1-10(2)8-27-9-12(20)19(25-27)17-14(23)5-6-15(18(17)24)26-30(28,29)16-7-11(21)3-4-13(16)22/h3-7,9-10,26H,8H2,1-2H3
InChIKeyFQTWJBPWBVHJIA-UHFFFAOYSA-N
MW506.32 g/mol
LogP5.33
Rot. Bonds6

About N-[3-[4-bromo-1-(2-methylpropyl)pyrazol-3-yl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide

N-[3-[4-bromo-1-(2-methylpropyl)pyrazol-3-yl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide (PubChem CID 67184852) has the molecular formula C19H16BrF4N3O2S and a molecular weight of 506.32 g/mol. Its IUPAC name is N-[3-[4-bromo-1-(2-methylpropyl)pyrazol-3-yl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-bromo-1-(2-methylpropyl)pyrazol-3-yl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
PubChem CID67184852
Molecular FormulaC19H16BrF4N3O2S
Molecular Weight506.32 g/mol
Exact Mass505.01
IUPAC NameN-[3-[4-bromo-1-(2-methylpropyl)pyrazol-3-yl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
SMILESCC(C)Cn1cc(Br)c(-c2c(F)ccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1
InChIInChI=1S/C19H16BrF4N3O2S/c1-10(2)8-27-9-12(20)19(25-27)17-14(23)5-6-15(18(17)24)26-30(28,29)16-7-11(21)3-4-13(16)22/h3-7,9-10,26H,8H2,1-2H3
InChIKeyFQTWJBPWBVHJIA-UHFFFAOYSA-N
XLogP5.33
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.32
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-(4-bromophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide
CID 46229201
1-ethyl-N-(2-fluoro-5-methylphenyl)pyrazole-4-sulfonamide
CID 6470601
N-(2-Bromo-4-methylphenyl)-4-(1H-pyrazol-1-YL)benzene-1-sulfonamide
CID 16022084
N-(3-ethylphenyl)-4-(1H-pyrazol-1-yl)benzenesulfonamide
CID 16022101
4-[5-(4-Bromophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 145965714
US9656955, Example 483
CID 90405101
US9656955, Example 476
CID 90406931
US9656955, Example 475
CID 90407216
4-methyl-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide
CID 2809265
4-[3-[3-(4-Bromophenyl)-1-phenylpyrazol-4-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 46703656
3-(4-Bromophenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carbothioamide
CID 52916761
N-[2-(3-phenylpyrazol-1-yl)ethyl]benzenesulfonamide
CID 155536167

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-bromo-1-(2-methylpropyl)pyrazol-3-yl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?
The IUPAC name of N-[3-[4-bromo-1-(2-methylpropyl)pyrazol-3-yl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide (CID 67184852) is N-[3-[4-bromo-1-(2-methylpropyl)pyrazol-3-yl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[4-bromo-1-(2-methylpropyl)pyrazol-3-yl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-[4-bromo-1-(2-methylpropyl)pyrazol-3-yl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide is CC(C)Cn1cc(Br)c(-c2c(F)ccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1.
What is the InChIKey of N-[3-[4-bromo-1-(2-methylpropyl)pyrazol-3-yl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?
The InChIKey is FQTWJBPWBVHJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrF4N3O2S/c1-10(2)8-27-9-12(20)19(25-27)17-14(23)5-6-15(18(17)24)26-30(28,29)16-7-11(21)3-4-13(16)22/h3-7,9-10,26H,8H2,1-2H3.
What are the key properties of N-[3-[4-bromo-1-(2-methylpropyl)pyrazol-3-yl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?
N-[3-[4-bromo-1-(2-methylpropyl)pyrazol-3-yl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide has a molecular weight of 506.32 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-bromo-1-(2-methylpropyl)pyrazol-3-yl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 67184852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).