2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide

C31H29BrClN3O6S — CID 5116504

About 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide

2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide (PubChem CID 5116504) has the molecular formula C31H29BrClN3O6S and a molecular weight of 687.01 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide
• PubChem CID: 5116504
• Molecular Formula: C31H29BrClN3O6S
• Molecular Weight: 687.01 g/mol
• Exact Mass: 685.06
• IUPAC Name: 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide
• SMILES: CCOc1ccccc1N(CC(=O)NN=Cc1cc(Br)c(OCc2ccccc2Cl)c(OC)c1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C31H29BrClN3O6S/c1-3-41-28-16-10-9-15-27(28)36(43(38,39)24-12-5-4-6-13-24)20-30(37)35-34-19-22-17-25(32)31(29(18-22)40-2)42-21-23-11-7-8-14-26(23)33/h4-19H,3,20-21H2,1-2H3,(H,35,37)
• InChIKey: BVYHOSWVUFCONV-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 106.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.01
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide (CID 5116504) is 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide?

The canonical SMILES for 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide is CCOc1ccccc1N(CC(=O)NN=Cc1cc(Br)c(OCc2ccccc2Cl)c(OC)c1)S(=O)(=O)c1ccccc1.

What is the InChIKey of 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide?

The InChIKey is BVYHOSWVUFCONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BrClN3O6S/c1-3-41-28-16-10-9-15-27(28)36(43(38,39)24-12-5-4-6-13-24)20-30(37)35-34-19-22-17-25(32)31(29(18-22)40-2)42-21-23-11-7-8-14-26(23)33/h4-19H,3,20-21H2,1-2H3,(H,35,37).

What are the key properties of 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide?

2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide has a molecular weight of 687.01 g/mol, XLogP of 6.43, 13 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-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide is sourced from PubChem (CID 5116504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).