4-[4-(4-bromophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide;4-[4-(3-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide

C32H22BrClF6N6O4S2 — CID 159159405

IUPAC4-[4-(4-bromophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide;4-[4-(3-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2n[nH]c(C(F)(F)F)c2-c2ccc(Br)cc2)cc1.NS(=O)(=O)c1ccc(-c2n[nH]c(C(F)(F)F)c2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C16H11BrF3N3O2S.C16H11ClF3N3O2S/c17-11-5-1-9(2-6-11)13-14(22-23-15(13)16(18,19)20)10-3-7-12(8-4-10)26(21,24)25;17-11-3-1-2-10(8-11)13-14(22-23-15(13)16(18,19)20)9-4-6-12(7-5-9)26(21,24)25/h2*1-8H,(H,22,23)(H2,21,24,25)
InChIKeyKKHOSHWKKFHDKZ-UHFFFAOYSA-N
MW848.04 g/mol
LogP8.24
Rot. Bonds6

About 4-[4-(4-bromophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide;4-[4-(3-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide

4-[4-(4-bromophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide;4-[4-(3-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide (PubChem CID 159159405) has the molecular formula C32H22BrClF6N6O4S2 and a molecular weight of 848.04 g/mol. Its IUPAC name is 4-[4-(4-bromophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide;4-[4-(3-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(4-bromophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide;4-[4-(3-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide
PubChem CID159159405
Molecular FormulaC32H22BrClF6N6O4S2
Molecular Weight848.04 g/mol
Exact Mass845.99
IUPAC Name4-[4-(4-bromophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide;4-[4-(3-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2n[nH]c(C(F)(F)F)c2-c2ccc(Br)cc2)cc1.NS(=O)(=O)c1ccc(-c2n[nH]c(C(F)(F)F)c2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C16H11BrF3N3O2S.C16H11ClF3N3O2S/c17-11-5-1-9(2-6-11)13-14(22-23-15(13)16(18,19)20)10-3-7-12(8-4-10)26(21,24)25;17-11-3-1-2-10(8-11)13-14(22-23-15(13)16(18,19)20)9-4-6-12(7-5-9)26(21,24)25/h2*1-8H,(H,22,23)(H2,21,24,25)
InChIKeyKKHOSHWKKFHDKZ-UHFFFAOYSA-N
XLogP8.24
TPSA177.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.04
LogP ≤ 58.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(3-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide
CID 67647048
4-[5-[chloro(difluoro)methyl]-4-(4-chlorophenyl)-1H-pyrazol-3-yl]benzenesulfonamide
CID 19355357
4-[4-pyridin-3-yl-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide
CID 19355660
N-[4-(3-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide
CID 67647047
4-[2-(3-chlorophenyl)-4,5-difluorophenyl]benzenesulfonamide
CID 18930755
4-[4-(3-chloro-4-methylphenyl)-2-(trifluoromethyl)-1H-imidazol-5-yl]benzenesulfonamide;4-[4-(3-chlorophenyl)-2-(trifluoromethyl)-1H-imidazol-5-yl]benzenesulfonamide
CID 161098031
4-(4-chlorophenyl)-3-(4-sulfamoylphenyl)-1H-pyrazole-5-carboxamide
CID 19355558
4-[4-(4-chlorophenyl)-5-ethyl-1H-pyrazol-3-yl]benzenesulfonamide
CID 19355219
3-[4-[4-(4-bromo-3-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]sulfonylpropan-1-ol
CID 70299712
4-[6-chloro-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide
CID 87332875
4-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]benzenesulfonamide
CID 177458625
4-[2,3,4,5-tetrafluoro-6-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide
CID 23451005

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-bromophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide;4-[4-(3-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(4-bromophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide;4-[4-(3-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide (CID 159159405) is 4-[4-(4-bromophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide;4-[4-(3-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(4-bromophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide;4-[4-(3-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(4-bromophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide;4-[4-(3-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2n[nH]c(C(F)(F)F)c2-c2ccc(Br)cc2)cc1.NS(=O)(=O)c1ccc(-c2n[nH]c(C(F)(F)F)c2-c2cccc(Cl)c2)cc1.
What is the InChIKey of 4-[4-(4-bromophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide;4-[4-(3-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide?
The InChIKey is KKHOSHWKKFHDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF3N3O2S.C16H11ClF3N3O2S/c17-11-5-1-9(2-6-11)13-14(22-23-15(13)16(18,19)20)10-3-7-12(8-4-10)26(21,24)25;17-11-3-1-2-10(8-11)13-14(22-23-15(13)16(18,19)20)9-4-6-12(7-5-9)26(21,24)25/h2*1-8H,(H,22,23)(H2,21,24,25).
What are the key properties of 4-[4-(4-bromophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide;4-[4-(3-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide?
4-[4-(4-bromophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide;4-[4-(3-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide has a molecular weight of 848.04 g/mol, XLogP of 8.24, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-bromophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide;4-[4-(3-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 159159405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).