N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide

C17H14BrN5O2S2 — CID 22206694

IUPACN-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1ccc(Cn2cc(Br)c(NS(=O)(=O)c3cccc4nsnc34)n2)cc1
InChIInChI=1S/C17H14BrN5O2S2/c1-11-5-7-12(8-6-11)9-23-10-13(18)17(19-23)22-27(24,25)15-4-2-3-14-16(15)21-26-20-14/h2-8,10H,9H2,1H3,(H,19,22)
InChIKeyHUJDGYKDQLJZKQ-UHFFFAOYSA-N
MW464.37 g/mol
LogP3.81
Rot. Bonds5

About N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide

N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 22206694) has the molecular formula C17H14BrN5O2S2 and a molecular weight of 464.37 g/mol. Its IUPAC name is N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID22206694
Molecular FormulaC17H14BrN5O2S2
Molecular Weight464.37 g/mol
Exact Mass462.98
IUPAC NameN-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1ccc(Cn2cc(Br)c(NS(=O)(=O)c3cccc4nsnc34)n2)cc1
InChIInChI=1S/C17H14BrN5O2S2/c1-11-5-7-12(8-6-11)9-23-10-13(18)17(19-23)22-27(24,25)15-4-2-3-14-16(15)21-26-20-14/h2-8,10H,9H2,1H3,(H,19,22)
InChIKeyHUJDGYKDQLJZKQ-UHFFFAOYSA-N
XLogP3.81
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.37
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 22206907
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 22206688
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22202444
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,4-dimethylbenzenesulfonamide
CID 22206577
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-ethyl-3-methylpyrazole-4-sulfonamide
CID 22201853
N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 22205131
N-(2,6-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 5113255
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,4-difluorobenzenesulfonamide
CID 22206582
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 22206128
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide
CID 22201811
5-bromo-N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiophene-2-sulfonamide
CID 22201841
N-[3-(3,5-dimethylpyridin-1-ium-1-yl)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 2002674

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 22206694) is N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide is Cc1ccc(Cn2cc(Br)c(NS(=O)(=O)c3cccc4nsnc34)n2)cc1.
What is the InChIKey of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is HUJDGYKDQLJZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN5O2S2/c1-11-5-7-12(8-6-11)9-23-10-13(18)17(19-23)22-27(24,25)15-4-2-3-14-16(15)21-26-20-14/h2-8,10H,9H2,1H3,(H,19,22).
What are the key properties of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 464.37 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 22206694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).