2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide

C27H28ClN5O6S — CID 98061871

About 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide

2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide (PubChem CID 98061871) has the molecular formula C27H28ClN5O6S and a molecular weight of 586.07 g/mol. Its IUPAC name is 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide
• PubChem CID: 98061871
• Molecular Formula: C27H28ClN5O6S
• Molecular Weight: 586.07 g/mol
• Exact Mass: 585.14
• IUPAC Name: 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)c2ccc(Cl)cc2C)cc1
• InChI: InChI=1S/C27H28ClN5O6S/c1-19-3-7-24(8-4-19)40(37,38)32(25-9-5-22(28)15-20(25)2)18-27(34)30-29-17-21-16-23(33(35)36)6-10-26(21)31-11-13-39-14-12-31/h3-10,15-17H,11-14,18H2,1-2H3,(H,30,34)/b29-17-
• InChIKey: LMRSGGFWPHXMJF-RHANQZHGSA-N
• XLogP: 4.05
• TPSA: 134.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.07
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide?

The IUPAC name of 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide (CID 98061871) is 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide?

The canonical SMILES for 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)c2ccc(Cl)cc2C)cc1.

What is the InChIKey of 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide?

The InChIKey is LMRSGGFWPHXMJF-RHANQZHGSA-N. The full InChI is InChI=1S/C27H28ClN5O6S/c1-19-3-7-24(8-4-19)40(37,38)32(25-9-5-22(28)15-20(25)2)18-27(34)30-29-17-21-16-23(33(35)36)6-10-26(21)31-11-13-39-14-12-31/h3-10,15-17H,11-14,18H2,1-2H3,(H,30,34)/b29-17-.

What are the key properties of 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide?

2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide has a molecular weight of 586.07 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 98061871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).