2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide

C30H26Cl2N4O5S — CID 126191378

About 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide

2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide (PubChem CID 126191378) has the molecular formula C30H26Cl2N4O5S and a molecular weight of 625.53 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
• PubChem CID: 126191378
• Molecular Formula: C30H26Cl2N4O5S
• Molecular Weight: 625.53 g/mol
• Exact Mass: 624.10
• IUPAC Name: 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
• SMILES: Cc1ccc(Cl)cc1N(CC(=O)N/N=C\c1ccc(OCC(=O)Nc2ccccc2Cl)cc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C30H26Cl2N4O5S/c1-21-11-14-23(31)17-28(21)36(42(39,40)25-7-3-2-4-8-25)19-29(37)35-33-18-22-12-15-24(16-13-22)41-20-30(38)34-27-10-6-5-9-26(27)32/h2-18H,19-20H2,1H3,(H,34,38)(H,35,37)/b33-18-
• InChIKey: JLWRZEDYCSEAJX-OHUYPAJKSA-N
• XLogP: 5.66
• TPSA: 117.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.53
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-5-chloro-2-methylanilino]-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide (CID 126191378) is 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?

The canonical SMILES for 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide is Cc1ccc(Cl)cc1N(CC(=O)N/N=C\c1ccc(OCC(=O)Nc2ccccc2Cl)cc1)S(=O)(=O)c1ccccc1.

What is the InChIKey of 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?

The InChIKey is JLWRZEDYCSEAJX-OHUYPAJKSA-N. The full InChI is InChI=1S/C30H26Cl2N4O5S/c1-21-11-14-23(31)17-28(21)36(42(39,40)25-7-3-2-4-8-25)19-29(37)35-33-18-22-12-15-24(16-13-22)41-20-30(38)34-27-10-6-5-9-26(27)32/h2-18H,19-20H2,1H3,(H,34,38)(H,35,37)/b33-18-.

What are the key properties of 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?

2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide has a molecular weight of 625.53 g/mol, XLogP of 5.66, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 126191378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).