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

C23H28N6O5S2 — CID 59847259

IUPAC2-[[5-cyano-6-(cyclohexylamino)-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid
SMILESC=CS(=O)(=O)CCNc1nc(NC2CCCCC2)c(C#N)c(C)c1/N=N/c1ccccc1S(=O)(=O)O
InChIInChI=1S/C23H28N6O5S2/c1-3-35(30,31)14-13-25-23-21(29-28-19-11-7-8-12-20(19)36(32,33)34)16(2)18(15-24)22(27-23)26-17-9-5-4-6-10-17/h3,7-8,11-12,17H,1,4-6,9-10,13-14H2,2H3,(H2,25,26,27)(H,32,33,34)/b29-28+
InChIKeyZFDVCNROSLUGQW-ZQHSETAFSA-N
MW532.65 g/mol
LogP4.64
Rot. Bonds10

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

2-[[5-cyano-6-(cyclohexylamino)-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid (PubChem CID 59847259) has the molecular formula C23H28N6O5S2 and a molecular weight of 532.65 g/mol. Its IUPAC name is 2-[[5-cyano-6-(cyclohexylamino)-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[5-cyano-6-(cyclohexylamino)-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid
PubChem CID59847259
Molecular FormulaC23H28N6O5S2
Molecular Weight532.65 g/mol
Exact Mass532.16
IUPAC Name2-[[5-cyano-6-(cyclohexylamino)-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid
SMILESC=CS(=O)(=O)CCNc1nc(NC2CCCCC2)c(C#N)c(C)c1/N=N/c1ccccc1S(=O)(=O)O
InChIInChI=1S/C23H28N6O5S2/c1-3-35(30,31)14-13-25-23-21(29-28-19-11-7-8-12-20(19)36(32,33)34)16(2)18(15-24)22(27-23)26-17-9-5-4-6-10-17/h3,7-8,11-12,17H,1,4-6,9-10,13-14H2,2H3,(H2,25,26,27)(H,32,33,34)/b29-28+
InChIKeyZFDVCNROSLUGQW-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-6-(cyclohexylamino)-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid with MolForge

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Related Compounds

4-({5-Cyano-4-methyl-6-[(4-sulfophenyl)amino]pyridin-2-yl}amino)benzene-1-sulfonic acid
CID 11167833
2-(2-Methylsulfonylanilino)-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 171788227
2-((5-Cyano-2,6-bis((3-methoxypropyl)amino)-4-methyl-3-pyridyl)azo)-5-((2-(sulphooxy)ethyl)sulphonyl)benzenesulphonic acid, sodium salt
CID 44147200
2Nzh3NH2DR
CID 44147201
2-((5-Cyano-2,6-bis((3-hydroxypropyl)amino)-4-methyl-3-pyridyl)azo)-5-((2-(sulphooxy)ethyl)sulphonyl)benzenesulphonic acid, sodium salt
CID 44148009
Awh8S3Y7RM
CID 44148010
4-Methyl-2,6-bis((2-(sulphooxy)ethyl)amino)-5-((4-((2-(sulphooxy)ethyl)sulphonyl)phenyl)azo)nicotinonitrile, sodium salt
CID 44148226
4-Methyl-2,6-bis((2-(sulfooxy)ethyl)amino)-5-(2-(4-((2-(sulfooxy)ethyl)sulfonyl)phenyl)diazenyl)-3-pyridinecarbonitrile
CID 44148227
((3-Cyano-4-methyl-5-((2-(phenylsulphonyl)phenyl)azo)pyridine-2,6-diyl)bis(iminoethylene))bis(benzenesulphonic) acid, sodium salt
CID 119057695
Sodium 2-[[5-cyano-2,6-bis(3-hydroxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 139595096
Sodium 2-[4-[[5-cyano-4-methyl-2,6-bis(2-sulfooxyethylamino)-3-pyridinyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate
CID 139596749
Sodium 2-[[5-cyano-2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 139597424

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyano-6-(cyclohexylamino)-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid?
The IUPAC name of 2-[[5-cyano-6-(cyclohexylamino)-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid (CID 59847259) is 2-[[5-cyano-6-(cyclohexylamino)-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 2-[[5-cyano-6-(cyclohexylamino)-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 2-[[5-cyano-6-(cyclohexylamino)-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid is C=CS(=O)(=O)CCNc1nc(NC2CCCCC2)c(C#N)c(C)c1/N=N/c1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-[[5-cyano-6-(cyclohexylamino)-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid?
The InChIKey is ZFDVCNROSLUGQW-ZQHSETAFSA-N. The full InChI is InChI=1S/C23H28N6O5S2/c1-3-35(30,31)14-13-25-23-21(29-28-19-11-7-8-12-20(19)36(32,33)34)16(2)18(15-24)22(27-23)26-17-9-5-4-6-10-17/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-6-(cyclohexylamino)-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid?
2-[[5-cyano-6-(cyclohexylamino)-2-(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-6-(cyclohexylamino)-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 59847259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).