N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,4-dimethylbenzenesulfonamide

C18H17BrFN3O2S — CID 22206577

IUPACN-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nn(Cc3ccc(F)cc3)cc2Br)c(C)c1
InChIInChI=1S/C18H17BrFN3O2S/c1-12-3-8-17(13(2)9-12)26(24,25)22-18-16(19)11-23(21-18)10-14-4-6-15(20)7-5-14/h3-9,11H,10H2,1-2H3,(H,21,22)
InChIKeyZLNAZEUYWDKFNU-UHFFFAOYSA-N
MW438.32 g/mol
LogP4.25
Rot. Bonds5

About N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,4-dimethylbenzenesulfonamide

N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,4-dimethylbenzenesulfonamide (PubChem CID 22206577) has the molecular formula C18H17BrFN3O2S and a molecular weight of 438.32 g/mol. Its IUPAC name is N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,4-dimethylbenzenesulfonamide
PubChem CID22206577
Molecular FormulaC18H17BrFN3O2S
Molecular Weight438.32 g/mol
Exact Mass437.02
IUPAC NameN-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nn(Cc3ccc(F)cc3)cc2Br)c(C)c1
InChIInChI=1S/C18H17BrFN3O2S/c1-12-3-8-17(13(2)9-12)26(24,25)22-18-16(19)11-23(21-18)10-14-4-6-15(20)7-5-14/h3-9,11H,10H2,1-2H3,(H,21,22)
InChIKeyZLNAZEUYWDKFNU-UHFFFAOYSA-N
XLogP4.25
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.32
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,4-difluorobenzenesulfonamide
CID 22206582
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 22206688
2,4-dimethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]benzenesulfonamide
CID 22201917
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 22206694
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3,4-difluorobenzenesulfonamide
CID 22201835
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 22206449
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-ethyl-3-methylpyrazole-4-sulfonamide
CID 22201853
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-1,5-dimethylpyrazole-4-sulfonamide
CID 22206460
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-ethyl-5-methylpyrazole-4-sulfonamide
CID 22206459
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,4,6-trimethylbenzenesulfonamide
CID 22205796
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide
CID 22201811
N-(1-benzyl-4-chloropyrazol-3-yl)-2,4-difluorobenzenesulfonamide
CID 22207182

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,4-dimethylbenzenesulfonamide (CID 22206577) is N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2nn(Cc3ccc(F)cc3)cc2Br)c(C)c1.
What is the InChIKey of N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,4-dimethylbenzenesulfonamide?
The InChIKey is ZLNAZEUYWDKFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFN3O2S/c1-12-3-8-17(13(2)9-12)26(24,25)22-18-16(19)11-23(21-18)10-14-4-6-15(20)7-5-14/h3-9,11H,10H2,1-2H3,(H,21,22).
What are the key properties of N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,4-dimethylbenzenesulfonamide?
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,4-dimethylbenzenesulfonamide has a molecular weight of 438.32 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 22206577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).