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

C21H26N6O5S2 — CID 59847260

IUPAC2-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid
SMILESC=CS(=O)(=O)CCNc1nc(NCCCC)c(C#N)c(C)c1/N=N/c1ccccc1S(=O)(=O)O
InChIInChI=1S/C21H26N6O5S2/c1-4-6-11-23-20-16(14-22)15(3)19(21(25-20)24-12-13-33(28,29)5-2)27-26-17-9-7-8-10-18(17)34(30,31)32/h5,7-10H,2,4,6,11-13H2,1,3H3,(H2,23,24,25)(H,30,31,32)/b27-26+
InChIKeyLDOBAWNUFTVWKI-CYYJNZCTSA-N
MW506.61 g/mol
LogP4.11
Rot. Bonds12

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

2-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid (PubChem CID 59847260) has the molecular formula C21H26N6O5S2 and a molecular weight of 506.61 g/mol. Its IUPAC name is 2-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid
PubChem CID59847260
Molecular FormulaC21H26N6O5S2
Molecular Weight506.61 g/mol
Exact Mass506.14
IUPAC Name2-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid
SMILESC=CS(=O)(=O)CCNc1nc(NCCCC)c(C#N)c(C)c1/N=N/c1ccccc1S(=O)(=O)O
InChIInChI=1S/C21H26N6O5S2/c1-4-6-11-23-20-16(14-22)15(3)19(21(25-20)24-12-13-33(28,29)5-2)27-26-17-9-7-8-10-18(17)34(30,31)32/h5,7-10H,2,4,6,11-13H2,1,3H3,(H2,23,24,25)(H,30,31,32)/b27-26+
InChIKeyLDOBAWNUFTVWKI-CYYJNZCTSA-N
XLogP4.11
TPSA173.97 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-(4-{[(3,5-dicyano-4-ethyl-6-{methyl[2-(methylamino)ethyl]amino}pyridin-2-yl)sulfanyl]methyl}phenyl)-N-methylmethanesulfonamide
CID 132233147
US10975056, Example 484
CID 132233330
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
Sodium 2-((5-cyano-2,6-bis((3-methoxypropyl)amino)-4-methyl-3-pyridyl)azo)-5-nitrobenzenesulphonate
CID 3020246
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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid?
The IUPAC name of 2-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid (CID 59847260) is 2-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 2-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 2-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid is C=CS(=O)(=O)CCNc1nc(NCCCC)c(C#N)c(C)c1/N=N/c1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid?
The InChIKey is LDOBAWNUFTVWKI-CYYJNZCTSA-N. The full InChI is InChI=1S/C21H26N6O5S2/c1-4-6-11-23-20-16(14-22)15(3)19(21(25-20)24-12-13-33(28,29)5-2)27-26-17-9-7-8-10-18(17)34(30,31)32/h5,7-10H,2,4,6,11-13H2,1,3H3,(H2,23,24,25)(H,30,31,32)/b27-26+.
What are the key properties of 2-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid?
2-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid has a molecular weight of 506.61 g/mol, XLogP of 4.11, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 59847260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).