N-[(E)-[2-(2,5-dimethoxyphenyl)phenyl]methylideneamino]-4-methylbenzenesulfonamide

C22H22N2O4S — CID 16759049

IUPACN-[(E)-[2-(2,5-dimethoxyphenyl)phenyl]methylideneamino]-4-methylbenzenesulfonamide
SMILESCOc1ccc(OC)c(-c2ccccc2/C=N/NS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C22H22N2O4S/c1-16-8-11-19(12-9-16)29(25,26)24-23-15-17-6-4-5-7-20(17)21-14-18(27-2)10-13-22(21)28-3/h4-15,24H,1-3H3/b23-15+
InChIKeyKSGHONUDPOPJAA-HZHRSRAPSA-N
MW410.50 g/mol
LogP3.99
Rot. Bonds7

About N-[(E)-[2-(2,5-dimethoxyphenyl)phenyl]methylideneamino]-4-methylbenzenesulfonamide

N-[(E)-[2-(2,5-dimethoxyphenyl)phenyl]methylideneamino]-4-methylbenzenesulfonamide (PubChem CID 16759049) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-[(E)-[2-(2,5-dimethoxyphenyl)phenyl]methylideneamino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-[2-(2,5-dimethoxyphenyl)phenyl]methylideneamino]-4-methylbenzenesulfonamide
PubChem CID16759049
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC NameN-[(E)-[2-(2,5-dimethoxyphenyl)phenyl]methylideneamino]-4-methylbenzenesulfonamide
SMILESCOc1ccc(OC)c(-c2ccccc2/C=N/NS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C22H22N2O4S/c1-16-8-11-19(12-9-16)29(25,26)24-23-15-17-6-4-5-7-20(17)21-14-18(27-2)10-13-22(21)28-3/h4-15,24H,1-3H3/b23-15+
InChIKeyKSGHONUDPOPJAA-HZHRSRAPSA-N
XLogP3.99
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-(2,5-dimethoxyphenyl)phenyl]methylideneamino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-[2-(2,5-dimethoxyphenyl)phenyl]methylideneamino]-4-methylbenzenesulfonamide (CID 16759049) is N-[(E)-[2-(2,5-dimethoxyphenyl)phenyl]methylideneamino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-[2-(2,5-dimethoxyphenyl)phenyl]methylideneamino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-[2-(2,5-dimethoxyphenyl)phenyl]methylideneamino]-4-methylbenzenesulfonamide is COc1ccc(OC)c(-c2ccccc2/C=N/NS(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of N-[(E)-[2-(2,5-dimethoxyphenyl)phenyl]methylideneamino]-4-methylbenzenesulfonamide?
The InChIKey is KSGHONUDPOPJAA-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-16-8-11-19(12-9-16)29(25,26)24-23-15-17-6-4-5-7-20(17)21-14-18(27-2)10-13-22(21)28-3/h4-15,24H,1-3H3/b23-15+.
What are the key properties of N-[(E)-[2-(2,5-dimethoxyphenyl)phenyl]methylideneamino]-4-methylbenzenesulfonamide?
N-[(E)-[2-(2,5-dimethoxyphenyl)phenyl]methylideneamino]-4-methylbenzenesulfonamide has a molecular weight of 410.50 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-(2,5-dimethoxyphenyl)phenyl]methylideneamino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 16759049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).