4-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]-N,N-diethylbenzenesulfonamide

C19H22N4O4S — CID 1021405

IUPAC4-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(/N=C/c2c(C)c(C#N)c(=O)n(C)c2O)cc1
InChIInChI=1S/C19H22N4O4S/c1-5-23(6-2)28(26,27)15-9-7-14(8-10-15)21-12-17-13(3)16(11-20)18(24)22(4)19(17)25/h7-10,12,25H,5-6H2,1-4H3/b21-12+
InChIKeyMPTVXEVSLHYZRT-CIAFOILYSA-N
MW402.48 g/mol
LogP2.05
Rot. Bonds6

About 4-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]-N,N-diethylbenzenesulfonamide

4-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]-N,N-diethylbenzenesulfonamide (PubChem CID 1021405) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is 4-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]-N,N-diethylbenzenesulfonamide
PubChem CID1021405
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Name4-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(/N=C/c2c(C)c(C#N)c(=O)n(C)c2O)cc1
InChIInChI=1S/C19H22N4O4S/c1-5-23(6-2)28(26,27)15-9-7-14(8-10-15)21-12-17-13(3)16(11-20)18(24)22(4)19(17)25/h7-10,12,25H,5-6H2,1-4H3/b21-12+
InChIKeyMPTVXEVSLHYZRT-CIAFOILYSA-N
XLogP2.05
TPSA115.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]-N,N-diethylbenzenesulfonamide (CID 1021405) is 4-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(/N=C/c2c(C)c(C#N)c(=O)n(C)c2O)cc1.
What is the InChIKey of 4-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]-N,N-diethylbenzenesulfonamide?
The InChIKey is MPTVXEVSLHYZRT-CIAFOILYSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-5-23(6-2)28(26,27)15-9-7-14(8-10-15)21-12-17-13(3)16(11-20)18(24)22(4)19(17)25/h7-10,12,25H,5-6H2,1-4H3/b21-12+.
What are the key properties of 4-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]-N,N-diethylbenzenesulfonamide?
4-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]-N,N-diethylbenzenesulfonamide has a molecular weight of 402.48 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 1021405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).