2-[[5-cyano-2-(2-hydroxyethylamino)-4-methyl-6-(methylamino)-3-pyridinyl]diazenyl]-N-ethyl-N-phenylbenzenesulfonamide

C24H27N7O3S — CID 21024288

IUPAC2-[[5-cyano-2-(2-hydroxyethylamino)-4-methyl-6-(methylamino)-3-pyridinyl]diazenyl]-N-ethyl-N-phenylbenzenesulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccccc1/N=N/c1c(NCCO)nc(NC)c(C#N)c1C
InChIInChI=1S/C24H27N7O3S/c1-4-31(18-10-6-5-7-11-18)35(33,34)21-13-9-8-12-20(21)29-30-22-17(2)19(16-25)23(26-3)28-24(22)27-14-15-32/h5-13,32H,4,14-15H2,1-3H3,(H2,26,27,28)/b30-29+
InChIKeyGJRMYWPNLNPVPQ-QVIHXGFCSA-N
MW493.59 g/mol
LogP4.34
Rot. Bonds10

About 2-[[5-cyano-2-(2-hydroxyethylamino)-4-methyl-6-(methylamino)-3-pyridinyl]diazenyl]-N-ethyl-N-phenylbenzenesulfonamide

2-[[5-cyano-2-(2-hydroxyethylamino)-4-methyl-6-(methylamino)-3-pyridinyl]diazenyl]-N-ethyl-N-phenylbenzenesulfonamide (PubChem CID 21024288) has the molecular formula C24H27N7O3S and a molecular weight of 493.59 g/mol. Its IUPAC name is 2-[[5-cyano-2-(2-hydroxyethylamino)-4-methyl-6-(methylamino)-3-pyridinyl]diazenyl]-N-ethyl-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name2-[[5-cyano-2-(2-hydroxyethylamino)-4-methyl-6-(methylamino)-3-pyridinyl]diazenyl]-N-ethyl-N-phenylbenzenesulfonamide
PubChem CID21024288
Molecular FormulaC24H27N7O3S
Molecular Weight493.59 g/mol
Exact Mass493.19
IUPAC Name2-[[5-cyano-2-(2-hydroxyethylamino)-4-methyl-6-(methylamino)-3-pyridinyl]diazenyl]-N-ethyl-N-phenylbenzenesulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccccc1/N=N/c1c(NCCO)nc(NC)c(C#N)c1C
InChIInChI=1S/C24H27N7O3S/c1-4-31(18-10-6-5-7-11-18)35(33,34)21-13-9-8-12-20(21)29-30-22-17(2)19(16-25)23(26-3)28-24(22)27-14-15-32/h5-13,32H,4,14-15H2,1-3H3,(H2,26,27,28)/b30-29+
InChIKeyGJRMYWPNLNPVPQ-QVIHXGFCSA-N
XLogP4.34
TPSA143.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyano-2-(2-hydroxyethylamino)-4-methyl-6-(methylamino)-3-pyridinyl]diazenyl]-N-ethyl-N-phenylbenzenesulfonamide?
The IUPAC name of 2-[[5-cyano-2-(2-hydroxyethylamino)-4-methyl-6-(methylamino)-3-pyridinyl]diazenyl]-N-ethyl-N-phenylbenzenesulfonamide (CID 21024288) is 2-[[5-cyano-2-(2-hydroxyethylamino)-4-methyl-6-(methylamino)-3-pyridinyl]diazenyl]-N-ethyl-N-phenylbenzenesulfonamide.
What is the SMILES notation for 2-[[5-cyano-2-(2-hydroxyethylamino)-4-methyl-6-(methylamino)-3-pyridinyl]diazenyl]-N-ethyl-N-phenylbenzenesulfonamide?
The canonical SMILES for 2-[[5-cyano-2-(2-hydroxyethylamino)-4-methyl-6-(methylamino)-3-pyridinyl]diazenyl]-N-ethyl-N-phenylbenzenesulfonamide is CCN(c1ccccc1)S(=O)(=O)c1ccccc1/N=N/c1c(NCCO)nc(NC)c(C#N)c1C.
What is the InChIKey of 2-[[5-cyano-2-(2-hydroxyethylamino)-4-methyl-6-(methylamino)-3-pyridinyl]diazenyl]-N-ethyl-N-phenylbenzenesulfonamide?
The InChIKey is GJRMYWPNLNPVPQ-QVIHXGFCSA-N. The full InChI is InChI=1S/C24H27N7O3S/c1-4-31(18-10-6-5-7-11-18)35(33,34)21-13-9-8-12-20(21)29-30-22-17(2)19(16-25)23(26-3)28-24(22)27-14-15-32/h5-13,32H,4,14-15H2,1-3H3,(H2,26,27,28)/b30-29+.
What are the key properties of 2-[[5-cyano-2-(2-hydroxyethylamino)-4-methyl-6-(methylamino)-3-pyridinyl]diazenyl]-N-ethyl-N-phenylbenzenesulfonamide?
2-[[5-cyano-2-(2-hydroxyethylamino)-4-methyl-6-(methylamino)-3-pyridinyl]diazenyl]-N-ethyl-N-phenylbenzenesulfonamide has a molecular weight of 493.59 g/mol, XLogP of 4.34, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyano-2-(2-hydroxyethylamino)-4-methyl-6-(methylamino)-3-pyridinyl]diazenyl]-N-ethyl-N-phenylbenzenesulfonamide is sourced from PubChem (CID 21024288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).