2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide

C32H32ClN3O6S — CID 98078059

IUPAC2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
SMILESCCOc1cc(/C=N\NC(=O)CN(c2ccccc2OCC)S(=O)(=O)c2ccccc2)ccc1OCc1cccc(Cl)c1
InChIInChI=1S/C32H32ClN3O6S/c1-3-40-29-16-9-8-15-28(29)36(43(38,39)27-13-6-5-7-14-27)22-32(37)35-34-21-24-17-18-30(31(20-24)41-4-2)42-23-25-11-10-12-26(33)19-25/h5-21H,3-4,22-23H2,1-2H3,(H,35,37)/b34-21-
InChIKeyYANQSHIXYVTHBN-ZXSNDDASSA-N
MW622.14 g/mol
LogP6.06
Rot. Bonds14

About 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide

2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide (PubChem CID 98078059) has the molecular formula C32H32ClN3O6S and a molecular weight of 622.14 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
PubChem CID98078059
Molecular FormulaC32H32ClN3O6S
Molecular Weight622.14 g/mol
Exact Mass621.17
IUPAC Name2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
SMILESCCOc1cc(/C=N\NC(=O)CN(c2ccccc2OCC)S(=O)(=O)c2ccccc2)ccc1OCc1cccc(Cl)c1
InChIInChI=1S/C32H32ClN3O6S/c1-3-40-29-16-9-8-15-28(29)36(43(38,39)27-13-6-5-7-14-27)22-32(37)35-34-21-24-17-18-30(31(20-24)41-4-2)42-23-25-11-10-12-26(33)19-25/h5-21H,3-4,22-23H2,1-2H3,(H,35,37)/b34-21-
InChIKeyYANQSHIXYVTHBN-ZXSNDDASSA-N
XLogP6.06
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.14
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide
CID 126033715
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6092433
2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide
CID 124535426
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 43876812
N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 126124484
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 126132550
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide
CID 92684823
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6032431
N-[(Z)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 126031332
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 94838348
N-[(E)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126322826
N-[(E)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzenesulfonamide
CID 110509572

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide (CID 98078059) is 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide is CCOc1cc(/C=N\NC(=O)CN(c2ccccc2OCC)S(=O)(=O)c2ccccc2)ccc1OCc1cccc(Cl)c1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide?
The InChIKey is YANQSHIXYVTHBN-ZXSNDDASSA-N. The full InChI is InChI=1S/C32H32ClN3O6S/c1-3-40-29-16-9-8-15-28(29)36(43(38,39)27-13-6-5-7-14-27)22-32(37)35-34-21-24-17-18-30(31(20-24)41-4-2)42-23-25-11-10-12-26(33)19-25/h5-21H,3-4,22-23H2,1-2H3,(H,35,37)/b34-21-.
What are the key properties of 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide has a molecular weight of 622.14 g/mol, XLogP of 6.06, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide is sourced from PubChem (CID 98078059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).