2,5-dibromo-N-(4-cyano-1H-pyrazol-5-yl)-4-methylbenzenesulfonamide

C11H8Br2N4O2S — CID 81327392

IUPAC2,5-dibromo-N-(4-cyano-1H-pyrazol-5-yl)-4-methylbenzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)Nc2[nH]ncc2C#N)cc1Br
InChIInChI=1S/C11H8Br2N4O2S/c1-6-2-9(13)10(3-8(6)12)20(18,19)17-11-7(4-14)5-15-16-11/h2-3,5H,1H3,(H2,15,16,17)
InChIKeyLDFSGBQNLOOELQ-UHFFFAOYSA-N
MW420.09 g/mol
LogP2.92
Rot. Bonds3

About 2,5-dibromo-N-(4-cyano-1H-pyrazol-5-yl)-4-methylbenzenesulfonamide

2,5-dibromo-N-(4-cyano-1H-pyrazol-5-yl)-4-methylbenzenesulfonamide (PubChem CID 81327392) has the molecular formula C11H8Br2N4O2S and a molecular weight of 420.09 g/mol. Its IUPAC name is 2,5-dibromo-N-(4-cyano-1H-pyrazol-5-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-(4-cyano-1H-pyrazol-5-yl)-4-methylbenzenesulfonamide
PubChem CID81327392
Molecular FormulaC11H8Br2N4O2S
Molecular Weight420.09 g/mol
Exact Mass417.87
IUPAC Name2,5-dibromo-N-(4-cyano-1H-pyrazol-5-yl)-4-methylbenzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)Nc2[nH]ncc2C#N)cc1Br
InChIInChI=1S/C11H8Br2N4O2S/c1-6-2-9(13)10(3-8(6)12)20(18,19)17-11-7(4-14)5-15-16-11/h2-3,5H,1H3,(H2,15,16,17)
InChIKeyLDFSGBQNLOOELQ-UHFFFAOYSA-N
XLogP2.92
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.09
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-(4-cyano-1H-pyrazol-5-yl)-4-methylbenzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-(4-cyano-1H-pyrazol-5-yl)-4-methylbenzenesulfonamide (CID 81327392) is 2,5-dibromo-N-(4-cyano-1H-pyrazol-5-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-(4-cyano-1H-pyrazol-5-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-(4-cyano-1H-pyrazol-5-yl)-4-methylbenzenesulfonamide is Cc1cc(Br)c(S(=O)(=O)Nc2[nH]ncc2C#N)cc1Br.
What is the InChIKey of 2,5-dibromo-N-(4-cyano-1H-pyrazol-5-yl)-4-methylbenzenesulfonamide?
The InChIKey is LDFSGBQNLOOELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Br2N4O2S/c1-6-2-9(13)10(3-8(6)12)20(18,19)17-11-7(4-14)5-15-16-11/h2-3,5H,1H3,(H2,15,16,17).
What are the key properties of 2,5-dibromo-N-(4-cyano-1H-pyrazol-5-yl)-4-methylbenzenesulfonamide?
2,5-dibromo-N-(4-cyano-1H-pyrazol-5-yl)-4-methylbenzenesulfonamide has a molecular weight of 420.09 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-(4-cyano-1H-pyrazol-5-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 81327392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).