3-bromo-4-cyano-N-(5-methyl-2-phenylpyrazol-3-yl)benzenesulfonamide

C17H13BrN4O2S — CID 139010719

IUPAC3-bromo-4-cyano-N-(5-methyl-2-phenylpyrazol-3-yl)benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc(C#N)c(Br)c2)n(-c2ccccc2)n1
InChIInChI=1S/C17H13BrN4O2S/c1-12-9-17(22(20-12)14-5-3-2-4-6-14)21-25(23,24)15-8-7-13(11-19)16(18)10-15/h2-10,21H,1H3
InChIKeyWXPFEIZERAKSGL-UHFFFAOYSA-N
MW417.29 g/mol
LogP3.62
Rot. Bonds4

About 3-bromo-4-cyano-N-(5-methyl-2-phenylpyrazol-3-yl)benzenesulfonamide

3-bromo-4-cyano-N-(5-methyl-2-phenylpyrazol-3-yl)benzenesulfonamide (PubChem CID 139010719) has the molecular formula C17H13BrN4O2S and a molecular weight of 417.29 g/mol. Its IUPAC name is 3-bromo-4-cyano-N-(5-methyl-2-phenylpyrazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-cyano-N-(5-methyl-2-phenylpyrazol-3-yl)benzenesulfonamide
PubChem CID139010719
Molecular FormulaC17H13BrN4O2S
Molecular Weight417.29 g/mol
Exact Mass415.99
IUPAC Name3-bromo-4-cyano-N-(5-methyl-2-phenylpyrazol-3-yl)benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc(C#N)c(Br)c2)n(-c2ccccc2)n1
InChIInChI=1S/C17H13BrN4O2S/c1-12-9-17(22(20-12)14-5-3-2-4-6-14)21-25(23,24)15-8-7-13(11-19)16(18)10-15/h2-10,21H,1H3
InChIKeyWXPFEIZERAKSGL-UHFFFAOYSA-N
XLogP3.62
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.29
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(5-methyl-2-phenylpyrazol-3-yl)sulfamoyl]benzoate
CID 138994557
3-cyano-N-(5-methyl-2-pyridin-4-ylpyrazol-3-yl)benzenesulfonamide
CID 139011543
1-methyl-N-(5-methyl-2-phenylpyrazol-3-yl)pyrazole-4-sulfonamide
CID 155945046
3-(cyanomethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzenesulfonamide
CID 139004027
4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-(5-methyl-2-phenylpyrazol-3-yl)benzenesulfonamide
CID 11145237
methyl 2-methyl-5-[(5-methyl-2-phenylpyrazol-3-yl)sulfamoyl]pyridine-3-carboxylate
CID 139009903
methyl 4-methyl-3-[(5-methyl-2-phenylpyrazol-3-yl)sulfamoyl]benzoate
CID 167852846
N-[2-[4-(benzenesulfonamido)phenyl]-5-methylpyrazol-3-yl]acetamide
CID 43069485
N-(6-bromo-2-pyridinyl)-4-cyano-3-methylbenzenesulfonamide
CID 106920444
1-cyano-N-(5-methyl-2-phenylpyrazol-3-yl)cyclopropane-1-carboxamide
CID 80597871
(5-methyl-2-phenylpyrazol-3-yl)hydrazine
CID 55279869
methyl 3-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzoate
CID 138994607

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-cyano-N-(5-methyl-2-phenylpyrazol-3-yl)benzenesulfonamide?
The IUPAC name of 3-bromo-4-cyano-N-(5-methyl-2-phenylpyrazol-3-yl)benzenesulfonamide (CID 139010719) is 3-bromo-4-cyano-N-(5-methyl-2-phenylpyrazol-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-cyano-N-(5-methyl-2-phenylpyrazol-3-yl)benzenesulfonamide?
The canonical SMILES for 3-bromo-4-cyano-N-(5-methyl-2-phenylpyrazol-3-yl)benzenesulfonamide is Cc1cc(NS(=O)(=O)c2ccc(C#N)c(Br)c2)n(-c2ccccc2)n1.
What is the InChIKey of 3-bromo-4-cyano-N-(5-methyl-2-phenylpyrazol-3-yl)benzenesulfonamide?
The InChIKey is WXPFEIZERAKSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4O2S/c1-12-9-17(22(20-12)14-5-3-2-4-6-14)21-25(23,24)15-8-7-13(11-19)16(18)10-15/h2-10,21H,1H3.
What are the key properties of 3-bromo-4-cyano-N-(5-methyl-2-phenylpyrazol-3-yl)benzenesulfonamide?
3-bromo-4-cyano-N-(5-methyl-2-phenylpyrazol-3-yl)benzenesulfonamide has a molecular weight of 417.29 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-cyano-N-(5-methyl-2-phenylpyrazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 139010719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).