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

C12H10Br2N4O2S — CID 81320259

IUPAC2,5-dibromo-N-(4-cyano-1-methylpyrazol-5-yl)-4-methylbenzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)Nc2c(C#N)cnn2C)cc1Br
InChIInChI=1S/C12H10Br2N4O2S/c1-7-3-10(14)11(4-9(7)13)21(19,20)17-12-8(5-15)6-16-18(12)2/h3-4,6,17H,1-2H3
InChIKeyXIGLPYWOAUYUCQ-UHFFFAOYSA-N
MW434.11 g/mol
LogP2.93
Rot. Bonds3

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

2,5-dibromo-N-(4-cyano-1-methylpyrazol-5-yl)-4-methylbenzenesulfonamide (PubChem CID 81320259) has the molecular formula C12H10Br2N4O2S and a molecular weight of 434.11 g/mol. Its IUPAC name is 2,5-dibromo-N-(4-cyano-1-methylpyrazol-5-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-(4-cyano-1-methylpyrazol-5-yl)-4-methylbenzenesulfonamide
PubChem CID81320259
Molecular FormulaC12H10Br2N4O2S
Molecular Weight434.11 g/mol
Exact Mass431.89
IUPAC Name2,5-dibromo-N-(4-cyano-1-methylpyrazol-5-yl)-4-methylbenzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)Nc2c(C#N)cnn2C)cc1Br
InChIInChI=1S/C12H10Br2N4O2S/c1-7-3-10(14)11(4-9(7)13)21(19,20)17-12-8(5-15)6-16-18(12)2/h3-4,6,17H,1-2H3
InChIKeyXIGLPYWOAUYUCQ-UHFFFAOYSA-N
XLogP2.93
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.11
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-(4-cyano-1-methylpyrazol-5-yl)-4-methylbenzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-(4-cyano-1-methylpyrazol-5-yl)-4-methylbenzenesulfonamide (CID 81320259) is 2,5-dibromo-N-(4-cyano-1-methylpyrazol-5-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-(4-cyano-1-methylpyrazol-5-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-(4-cyano-1-methylpyrazol-5-yl)-4-methylbenzenesulfonamide is Cc1cc(Br)c(S(=O)(=O)Nc2c(C#N)cnn2C)cc1Br.
What is the InChIKey of 2,5-dibromo-N-(4-cyano-1-methylpyrazol-5-yl)-4-methylbenzenesulfonamide?
The InChIKey is XIGLPYWOAUYUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br2N4O2S/c1-7-3-10(14)11(4-9(7)13)21(19,20)17-12-8(5-15)6-16-18(12)2/h3-4,6,17H,1-2H3.
What are the key properties of 2,5-dibromo-N-(4-cyano-1-methylpyrazol-5-yl)-4-methylbenzenesulfonamide?
2,5-dibromo-N-(4-cyano-1-methylpyrazol-5-yl)-4-methylbenzenesulfonamide has a molecular weight of 434.11 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-(4-cyano-1-methylpyrazol-5-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 81320259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).