N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide

C21H24BrN3O2S — CID 22206688

IUPACN-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide
SMILESCc1ccc(Cn2cc(Br)c(NS(=O)(=O)c3c(C)c(C)cc(C)c3C)n2)cc1
InChIInChI=1S/C21H24BrN3O2S/c1-13-6-8-18(9-7-13)11-25-12-19(22)21(23-25)24-28(26,27)20-16(4)14(2)10-15(3)17(20)5/h6-10,12H,11H2,1-5H3,(H,23,24)
InChIKeyKAFJQOHCGJGAIG-UHFFFAOYSA-N
MW462.41 g/mol
LogP5.04
Rot. Bonds5

About N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide

N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide (PubChem CID 22206688) has the molecular formula C21H24BrN3O2S and a molecular weight of 462.41 g/mol. Its IUPAC name is N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide
PubChem CID22206688
Molecular FormulaC21H24BrN3O2S
Molecular Weight462.41 g/mol
Exact Mass461.08
IUPAC NameN-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide
SMILESCc1ccc(Cn2cc(Br)c(NS(=O)(=O)c3c(C)c(C)cc(C)c3C)n2)cc1
InChIInChI=1S/C21H24BrN3O2S/c1-13-6-8-18(9-7-13)11-25-12-19(22)21(23-25)24-28(26,27)20-16(4)14(2)10-15(3)17(20)5/h6-10,12H,11H2,1-5H3,(H,23,24)
InChIKeyKAFJQOHCGJGAIG-UHFFFAOYSA-N
XLogP5.04
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.41
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 22206449
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,4-dimethylbenzenesulfonamide
CID 22206577
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,4,6-trimethylbenzenesulfonamide
CID 22205796
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]-4-propylbenzenesulfonamide
CID 22201819
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,4-difluorobenzenesulfonamide
CID 22206582
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 22201717
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide
CID 22201811
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3,4-difluorobenzenesulfonamide
CID 22201835
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-ethyl-3-methylpyrazole-4-sulfonamide
CID 22201853
2,3,5,6-tetramethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide
CID 39000621
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-1,5-dimethylpyrazole-4-sulfonamide
CID 22206460

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide?
The IUPAC name of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide (CID 22206688) is N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide.
What is the SMILES notation for N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide?
The canonical SMILES for N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide is Cc1ccc(Cn2cc(Br)c(NS(=O)(=O)c3c(C)c(C)cc(C)c3C)n2)cc1.
What is the InChIKey of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide?
The InChIKey is KAFJQOHCGJGAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O2S/c1-13-6-8-18(9-7-13)11-25-12-19(22)21(23-25)24-28(26,27)20-16(4)14(2)10-15(3)17(20)5/h6-10,12H,11H2,1-5H3,(H,23,24).
What are the key properties of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide?
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide has a molecular weight of 462.41 g/mol, XLogP of 5.04, 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-methylphenyl)methyl]pyrazol-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide is sourced from PubChem (CID 22206688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).