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

C22H30N6O5S2 — CID 143390767

IUPAC2-[[5-amino-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)c1N
InChIInChI=1S/C22H30N6O5S2/c1-3-34(29,30)14-13-24-21-19(23)15(2)20(22(26-21)25-16-9-5-4-6-10-16)28-27-17-11-7-8-12-18(17)35(31,32)33/h3,7-8,11-12,16H,1,4-6,9-10,13-14,23H2,2H3,(H2,24,25,26)(H,31,32,33)/b28-27+
InChIKeyTYIYVVLMZZSGLQ-BYYHNAKLSA-N
MW522.65 g/mol
LogP4.35
Rot. Bonds10

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

2-[[5-amino-2-(cyclohexylamino)-6-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid (PubChem CID 143390767) has the molecular formula C22H30N6O5S2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 2-[[5-amino-2-(cyclohexylamino)-6-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[5-amino-2-(cyclohexylamino)-6-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid
PubChem CID143390767
Molecular FormulaC22H30N6O5S2
Molecular Weight522.65 g/mol
Exact Mass522.17
IUPAC Name2-[[5-amino-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)c1N
InChIInChI=1S/C22H30N6O5S2/c1-3-34(29,30)14-13-24-21-19(23)15(2)20(22(26-21)25-16-9-5-4-6-10-16)28-27-17-11-7-8-12-18(17)35(31,32)33/h3,7-8,11-12,16H,1,4-6,9-10,13-14,23H2,2H3,(H2,24,25,26)(H,31,32,33)/b28-27+
InChIKeyTYIYVVLMZZSGLQ-BYYHNAKLSA-N
XLogP4.35
TPSA176.20 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 54.35
H-Bond Donors ≤ 54
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-amino-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-amino-2-(cyclohexylamino)-6-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid?
The IUPAC name of 2-[[5-amino-2-(cyclohexylamino)-6-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid (CID 143390767) is 2-[[5-amino-2-(cyclohexylamino)-6-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 2-[[5-amino-2-(cyclohexylamino)-6-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 2-[[5-amino-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)c1N.
What is the InChIKey of 2-[[5-amino-2-(cyclohexylamino)-6-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid?
The InChIKey is TYIYVVLMZZSGLQ-BYYHNAKLSA-N. The full InChI is InChI=1S/C22H30N6O5S2/c1-3-34(29,30)14-13-24-21-19(23)15(2)20(22(26-21)25-16-9-5-4-6-10-16)28-27-17-11-7-8-12-18(17)35(31,32)33/h3,7-8,11-12,16H,1,4-6,9-10,13-14,23H2,2H3,(H2,24,25,26)(H,31,32,33)/b28-27+.
What are the key properties of 2-[[5-amino-2-(cyclohexylamino)-6-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid?
2-[[5-amino-2-(cyclohexylamino)-6-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid has a molecular weight of 522.65 g/mol, XLogP of 4.35, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-2-(cyclohexylamino)-6-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 143390767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).