2-[[5-cyano-2-(cyclohexylamino)-6-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid

C23H28N6O5S2 — CID 59847233

IUPAC2-[[5-cyano-2-(cyclohexylamino)-6-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid
SMILESC=CS(=O)(=O)CCNc1nc(NC2CCCCC2)c(/N=N/c2ccccc2S(=O)(=O)O)c(C)c1C#N
InChIInChI=1S/C23H28N6O5S2/c1-3-35(30,31)14-13-25-22-18(15-24)16(2)21(23(27-22)26-17-9-5-4-6-10-17)29-28-19-11-7-8-12-20(19)36(32,33)34/h3,7-8,11-12,17H,1,4-6,9-10,13-14H2,2H3,(H2,25,26,27)(H,32,33,34)/b29-28+
InChIKeySKOXIITVRMLXQK-ZQHSETAFSA-N
MW532.65 g/mol
LogP4.64
Rot. Bonds10

About 2-[[5-cyano-2-(cyclohexylamino)-6-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid

2-[[5-cyano-2-(cyclohexylamino)-6-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid (PubChem CID 59847233) has the molecular formula C23H28N6O5S2 and a molecular weight of 532.65 g/mol. Its IUPAC name is 2-[[5-cyano-2-(cyclohexylamino)-6-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[5-cyano-2-(cyclohexylamino)-6-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid
PubChem CID59847233
Molecular FormulaC23H28N6O5S2
Molecular Weight532.65 g/mol
Exact Mass532.16
IUPAC Name2-[[5-cyano-2-(cyclohexylamino)-6-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid
SMILESC=CS(=O)(=O)CCNc1nc(NC2CCCCC2)c(/N=N/c2ccccc2S(=O)(=O)O)c(C)c1C#N
InChIInChI=1S/C23H28N6O5S2/c1-3-35(30,31)14-13-25-22-18(15-24)16(2)21(23(27-22)26-17-9-5-4-6-10-17)29-28-19-11-7-8-12-20(19)36(32,33)34/h3,7-8,11-12,17H,1,4-6,9-10,13-14H2,2H3,(H2,25,26,27)(H,32,33,34)/b29-28+
InChIKeySKOXIITVRMLXQK-ZQHSETAFSA-N
XLogP4.64
TPSA173.97 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.65
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[5-cyano-2-(cyclohexylamino)-6-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyano-2-(cyclohexylamino)-6-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid?
The IUPAC name of 2-[[5-cyano-2-(cyclohexylamino)-6-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid (CID 59847233) is 2-[[5-cyano-2-(cyclohexylamino)-6-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 2-[[5-cyano-2-(cyclohexylamino)-6-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 2-[[5-cyano-2-(cyclohexylamino)-6-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid is C=CS(=O)(=O)CCNc1nc(NC2CCCCC2)c(/N=N/c2ccccc2S(=O)(=O)O)c(C)c1C#N.
What is the InChIKey of 2-[[5-cyano-2-(cyclohexylamino)-6-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid?
The InChIKey is SKOXIITVRMLXQK-ZQHSETAFSA-N. The full InChI is InChI=1S/C23H28N6O5S2/c1-3-35(30,31)14-13-25-22-18(15-24)16(2)21(23(27-22)26-17-9-5-4-6-10-17)29-28-19-11-7-8-12-20(19)36(32,33)34/h3,7-8,11-12,17H,1,4-6,9-10,13-14H2,2H3,(H2,25,26,27)(H,32,33,34)/b29-28+.
What are the key properties of 2-[[5-cyano-2-(cyclohexylamino)-6-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid?
2-[[5-cyano-2-(cyclohexylamino)-6-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid has a molecular weight of 532.65 g/mol, XLogP of 4.64, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyano-2-(cyclohexylamino)-6-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 59847233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).