2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]acetamide

C29H31ClN4O6S — CID 124535393

About 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]acetamide

2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]acetamide (PubChem CID 124535393) has the molecular formula C29H31ClN4O6S and a molecular weight of 599.11 g/mol. Its IUPAC name is 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]acetamide
• PubChem CID: 124535393
• Molecular Formula: C29H31ClN4O6S
• Molecular Weight: 599.11 g/mol
• Exact Mass: 598.17
• IUPAC Name: 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]acetamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccc(OCC(=O)N3CCOCC3)cc2)c2cccc(Cl)c2C)cc1
• InChI: InChI=1S/C29H31ClN4O6S/c1-21-6-12-25(13-7-21)41(37,38)34(27-5-3-4-26(30)22(27)2)19-28(35)32-31-18-23-8-10-24(11-9-23)40-20-29(36)33-14-16-39-17-15-33/h3-13,18H,14-17,19-20H2,1-2H3,(H,32,35)/b31-18-
• InChIKey: AXJCYFKLUJERIQ-MNBJERMJSA-N
• XLogP: 3.54
• TPSA: 117.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.11
LogP ≤ 5	3.54
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-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]acetamide?

The IUPAC name of 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]acetamide (CID 124535393) is 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]acetamide?

The canonical SMILES for 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccc(OCC(=O)N3CCOCC3)cc2)c2cccc(Cl)c2C)cc1.

What is the InChIKey of 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]acetamide?

The InChIKey is AXJCYFKLUJERIQ-MNBJERMJSA-N. The full InChI is InChI=1S/C29H31ClN4O6S/c1-21-6-12-25(13-7-21)41(37,38)34(27-5-3-4-26(30)22(27)2)19-28(35)32-31-18-23-8-10-24(11-9-23)40-20-29(36)33-14-16-39-17-15-33/h3-13,18H,14-17,19-20H2,1-2H3,(H,32,35)/b31-18-.

What are the key properties of 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]acetamide?

2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]acetamide has a molecular weight of 599.11 g/mol, XLogP of 3.54, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 124535393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).