N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-methylbenzenesulfonamide

C23H22Cl2N2O4S — CID 6872725

IUPACN-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-methylbenzenesulfonamide
SMILESCCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H22Cl2N2O4S/c1-3-30-23-12-17(14-26-27-32(28,29)20-9-4-16(2)5-10-20)6-11-22(23)31-15-18-7-8-19(24)13-21(18)25/h4-14,27H,3,15H2,1-2H3/b26-14+
InChIKeyQJYVLNAAONPMAC-VULFUBBASA-N
MW493.41 g/mol
LogP5.59
Rot. Bonds9

About N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-methylbenzenesulfonamide

N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-methylbenzenesulfonamide (PubChem CID 6872725) has the molecular formula C23H22Cl2N2O4S and a molecular weight of 493.41 g/mol. Its IUPAC name is N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-methylbenzenesulfonamide
PubChem CID6872725
Molecular FormulaC23H22Cl2N2O4S
Molecular Weight493.41 g/mol
Exact Mass492.07
IUPAC NameN-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-methylbenzenesulfonamide
SMILESCCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H22Cl2N2O4S/c1-3-30-23-12-17(14-26-27-32(28,29)20-9-4-16(2)5-10-20)6-11-22(23)31-15-18-7-8-19(24)13-21(18)25/h4-14,27H,3,15H2,1-2H3/b26-14+
InChIKeyQJYVLNAAONPMAC-VULFUBBASA-N
XLogP5.59
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.41
LogP ≤ 55.59
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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Related Compounds

1-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-methylphenyl)methanimine
CID 126207064
N-[(Z)-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4-methylbenzenesulfonamide
CID 5430799
N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 5415311
N-[(E)-[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-fluorobenzenesulfonamide
CID 110516370
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-methylbenzenesulfonamide
CID 6248419
N-[(E)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzenesulfonamide
CID 110509572
(2R)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 126154854
(NZ)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydroxylamine
CID 5443374
1-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea
CID 6155741
1-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2,5-dimethylphenyl)methanimine
CID 126216101
4-ethoxy-N-[(E)-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzenesulfonamide
CID 110516660
2-(4-bromophenyl)-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
CID 98050568

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-methylbenzenesulfonamide (CID 6872725) is N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-methylbenzenesulfonamide is CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-methylbenzenesulfonamide?
The InChIKey is QJYVLNAAONPMAC-VULFUBBASA-N. The full InChI is InChI=1S/C23H22Cl2N2O4S/c1-3-30-23-12-17(14-26-27-32(28,29)20-9-4-16(2)5-10-20)6-11-22(23)31-15-18-7-8-19(24)13-21(18)25/h4-14,27H,3,15H2,1-2H3/b26-14+.
What are the key properties of N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-methylbenzenesulfonamide?
N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-methylbenzenesulfonamide has a molecular weight of 493.41 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 6872725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).