2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide

C25H27N3O6S — CID 5340498

IUPAC2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide
SMILESCOc1ccc(N(CC(=O)N/N=C(\C)c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H27N3O6S/c1-18(19-10-15-23(33-3)24(16-19)34-4)26-27-25(29)17-28(20-11-13-21(32-2)14-12-20)35(30,31)22-8-6-5-7-9-22/h5-16H,17H2,1-4H3,(H,27,29)/b26-18+
InChIKeyPZEALPNPGJPEMS-NLRVBDNBSA-N
MW497.57 g/mol
LogP3.45
Rot. Bonds10

About 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide

2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide (PubChem CID 5340498) has the molecular formula C25H27N3O6S and a molecular weight of 497.57 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide
PubChem CID5340498
Molecular FormulaC25H27N3O6S
Molecular Weight497.57 g/mol
Exact Mass497.16
IUPAC Name2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide
SMILESCOc1ccc(N(CC(=O)N/N=C(\C)c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H27N3O6S/c1-18(19-10-15-23(33-3)24(16-19)34-4)26-27-25(29)17-28(20-11-13-21(32-2)14-12-20)35(30,31)22-8-6-5-7-9-22/h5-16H,17H2,1-4H3,(H,27,29)/b26-18+
InChIKeyPZEALPNPGJPEMS-NLRVBDNBSA-N
XLogP3.45
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 53.45
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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Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide (CID 5340498) is 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide is COc1ccc(N(CC(=O)N/N=C(\C)c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide?
The InChIKey is PZEALPNPGJPEMS-NLRVBDNBSA-N. The full InChI is InChI=1S/C25H27N3O6S/c1-18(19-10-15-23(33-3)24(16-19)34-4)26-27-25(29)17-28(20-11-13-21(32-2)14-12-20)35(30,31)22-8-6-5-7-9-22/h5-16H,17H2,1-4H3,(H,27,29)/b26-18+.
What are the key properties of 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide?
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide has a molecular weight of 497.57 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide is sourced from PubChem (CID 5340498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).