2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide

C24H23ClN4O6S — CID 126192300

About 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide

2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 126192300) has the molecular formula C24H23ClN4O6S and a molecular weight of 530.99 g/mol. Its IUPAC name is 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
• PubChem CID: 126192300
• Molecular Formula: C24H23ClN4O6S
• Molecular Weight: 530.99 g/mol
• Exact Mass: 530.10
• IUPAC Name: 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
• SMILES: Cc1ccc(N(CC(=O)N/N=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)S(C)(=O)=O)cc1Cl
• InChI: InChI=1S/C24H23ClN4O6S/c1-17-3-8-21(13-23(17)25)28(36(2,33)34)15-24(30)27-26-14-18-6-11-22(12-7-18)35-16-19-4-9-20(10-5-19)29(31)32/h3-14H,15-16H2,1-2H3,(H,27,30)/b26-14-
• InChIKey: VUMOBUXYNUEMJM-WGARJPEWSA-N
• XLogP: 4.05
• TPSA: 131.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.99
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?

The IUPAC name of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide (CID 126192300) is 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?

The canonical SMILES for 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide is Cc1ccc(N(CC(=O)N/N=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)S(C)(=O)=O)cc1Cl.

What is the InChIKey of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?

The InChIKey is VUMOBUXYNUEMJM-WGARJPEWSA-N. The full InChI is InChI=1S/C24H23ClN4O6S/c1-17-3-8-21(13-23(17)25)28(36(2,33)34)15-24(30)27-26-14-18-6-11-22(12-7-18)35-16-19-4-9-20(10-5-19)29(31)32/h3-14H,15-16H2,1-2H3,(H,27,30)/b26-14-.

What are the key properties of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?

2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 530.99 g/mol, XLogP of 4.05, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 126192300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).