N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-bromo-2,3-dimethyl-5-oxopyrazol-1-yl)benzenesulfonamide

C19H14BrF6N3O3S — CID 142750254

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-4-(4-bromo-2,3-dimethyl-5-oxopyrazol-1-yl)benzenesulfonamide
SMILESCc1c(Br)c(=O)n(-c2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)n1C
InChIInChI=1S/C19H14BrF6N3O3S/c1-10-16(20)17(30)29(28(10)2)14-3-5-15(6-4-14)33(31,32)27-13-8-11(18(21,22)23)7-12(9-13)19(24,25)26/h3-9,27H,1-2H3
InChIKeyUEBMUEBUEIBUEY-UHFFFAOYSA-N
MW558.30 g/mol
LogP5.09
Rot. Bonds4

About N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-bromo-2,3-dimethyl-5-oxopyrazol-1-yl)benzenesulfonamide

N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-bromo-2,3-dimethyl-5-oxopyrazol-1-yl)benzenesulfonamide (PubChem CID 142750254) has the molecular formula C19H14BrF6N3O3S and a molecular weight of 558.30 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-bromo-2,3-dimethyl-5-oxopyrazol-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-4-(4-bromo-2,3-dimethyl-5-oxopyrazol-1-yl)benzenesulfonamide
PubChem CID142750254
Molecular FormulaC19H14BrF6N3O3S
Molecular Weight558.30 g/mol
Exact Mass556.98
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-4-(4-bromo-2,3-dimethyl-5-oxopyrazol-1-yl)benzenesulfonamide
SMILESCc1c(Br)c(=O)n(-c2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)n1C
InChIInChI=1S/C19H14BrF6N3O3S/c1-10-16(20)17(30)29(28(10)2)14-3-5-15(6-4-14)33(31,32)27-13-8-11(18(21,22)23)7-12(9-13)19(24,25)26/h3-9,27H,1-2H3
InChIKeyUEBMUEBUEIBUEY-UHFFFAOYSA-N
XLogP5.09
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.30
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-one
CID 157022470
4-(4-bromo-2,3-dimethyl-5-oxopyrazol-1-yl)-N-[(2-fluorophenyl)methyl]benzenesulfonamide
CID 142750224
N-[3,5-bis(trifluoromethyl)phenyl]-4-(tetrazol-1-yl)benzenesulfonamide
CID 166204102
4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 142750349
N-[4-[[3-bromo-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3,5-dichlorobenzenesulfonamide
CID 175722887
N-[3,5-bis(trifluoromethyl)phenyl]-3,5-dichlorobenzenesulfonamide
CID 25022575
N-[3,5-bis(trifluoromethyl)phenyl]-4-butylbenzenesulfonamide
CID 22775272
N-(3-chlorophenyl)-4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)benzenesulfonamide
CID 142750342
4-methyl-N-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 169370241
4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-(2,4,6-trimethylphenyl)benzenesulfonamide
CID 142750208
N-(4-methylsulfonylphenyl)-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 26950039
N-[3,5-bis(trifluoromethyl)phenyl]-4-[(3R)-5-oxopyrrolidin-3-yl]benzenesulfonamide
CID 1249169

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-bromo-2,3-dimethyl-5-oxopyrazol-1-yl)benzenesulfonamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-bromo-2,3-dimethyl-5-oxopyrazol-1-yl)benzenesulfonamide (CID 142750254) is N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-bromo-2,3-dimethyl-5-oxopyrazol-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-bromo-2,3-dimethyl-5-oxopyrazol-1-yl)benzenesulfonamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-bromo-2,3-dimethyl-5-oxopyrazol-1-yl)benzenesulfonamide is Cc1c(Br)c(=O)n(-c2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)n1C.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-bromo-2,3-dimethyl-5-oxopyrazol-1-yl)benzenesulfonamide?
The InChIKey is UEBMUEBUEIBUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrF6N3O3S/c1-10-16(20)17(30)29(28(10)2)14-3-5-15(6-4-14)33(31,32)27-13-8-11(18(21,22)23)7-12(9-13)19(24,25)26/h3-9,27H,1-2H3.
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-bromo-2,3-dimethyl-5-oxopyrazol-1-yl)benzenesulfonamide?
N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-bromo-2,3-dimethyl-5-oxopyrazol-1-yl)benzenesulfonamide has a molecular weight of 558.30 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-bromo-2,3-dimethyl-5-oxopyrazol-1-yl)benzenesulfonamide is sourced from PubChem (CID 142750254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).