N-[(E)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzenesulfonamide

C22H21ClN2O4S — CID 110509572

IUPACN-[(E)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzenesulfonamide
SMILESCCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OCc1cccc(Cl)c1
InChIInChI=1S/C22H21ClN2O4S/c1-2-28-22-14-17(15-24-25-30(26,27)20-9-4-3-5-10-20)11-12-21(22)29-16-18-7-6-8-19(23)13-18/h3-15,25H,2,16H2,1H3/b24-15+
InChIKeyIATQKXYKCUUSPY-BUVRLJJBSA-N
MW444.94 g/mol
LogP4.63
Rot. Bonds9

About N-[(E)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzenesulfonamide

N-[(E)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzenesulfonamide (PubChem CID 110509572) has the molecular formula C22H21ClN2O4S and a molecular weight of 444.94 g/mol. Its IUPAC name is N-[(E)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzenesulfonamide
PubChem CID110509572
Molecular FormulaC22H21ClN2O4S
Molecular Weight444.94 g/mol
Exact Mass444.09
IUPAC NameN-[(E)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzenesulfonamide
SMILESCCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OCc1cccc(Cl)c1
InChIInChI=1S/C22H21ClN2O4S/c1-2-28-22-14-17(15-24-25-30(26,27)20-9-4-3-5-10-20)11-12-21(22)29-16-18-7-6-8-19(23)13-18/h3-15,25H,2,16H2,1H3/b24-15+
InChIKeyIATQKXYKCUUSPY-BUVRLJJBSA-N
XLogP4.63
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 54.63
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

N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzenesulfonamide
CID 6872611
N-[(3-chloro-4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide
CID 1342169
N-[(E)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126322826
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
CID 98078059
N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-methylbenzenesulfonamide
CID 6872725
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzenesulfonamide
CID 135738480
4-chloro-N-[(E)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide
CID 110340066
N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide
CID 126033715
N-[(Z)-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]benzenesulfonamide
CID 6294716
N-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-methylbutanamide
CID 1020788
4-(benzylsulfanylmethyl)-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide
CID 124544518
N-[(E)-(4-methoxy-3-propoxyphenyl)methylideneamino]benzenesulfonamide
CID 110509660

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzenesulfonamide?
The IUPAC name of N-[(E)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzenesulfonamide (CID 110509572) is N-[(E)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzenesulfonamide.
What is the SMILES notation for N-[(E)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzenesulfonamide?
The canonical SMILES for N-[(E)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzenesulfonamide is CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OCc1cccc(Cl)c1.
What is the InChIKey of N-[(E)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzenesulfonamide?
The InChIKey is IATQKXYKCUUSPY-BUVRLJJBSA-N. The full InChI is InChI=1S/C22H21ClN2O4S/c1-2-28-22-14-17(15-24-25-30(26,27)20-9-4-3-5-10-20)11-12-21(22)29-16-18-7-6-8-19(23)13-18/h3-15,25H,2,16H2,1H3/b24-15+.
What are the key properties of N-[(E)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzenesulfonamide?
N-[(E)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzenesulfonamide has a molecular weight of 444.94 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzenesulfonamide is sourced from PubChem (CID 110509572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).