2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide

C27H29N5O6S — CID 3775043

About 2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide

2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide (PubChem CID 3775043) has the molecular formula C27H29N5O6S and a molecular weight of 551.63 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide
• PubChem CID: 3775043
• Molecular Formula: C27H29N5O6S
• Molecular Weight: 551.63 g/mol
• Exact Mass: 551.18
• IUPAC Name: 2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide
• SMILES: Cc1ccc(N(CC(=O)NN=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)S(=O)(=O)c2ccccc2)c(C)c1
• InChI: InChI=1S/C27H29N5O6S/c1-20-8-10-25(21(2)16-20)31(39(36,37)24-6-4-3-5-7-24)19-27(33)29-28-18-22-17-23(32(34)35)9-11-26(22)30-12-14-38-15-13-30/h3-11,16-18H,12-15,19H2,1-2H3,(H,29,33)
• InChIKey: MNJOVQYEQCDIFN-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 134.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.63
LogP ≤ 5	3.39
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-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide (CID 3775043) is 2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide is Cc1ccc(N(CC(=O)NN=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)S(=O)(=O)c2ccccc2)c(C)c1.

What is the InChIKey of 2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide?

The InChIKey is MNJOVQYEQCDIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O6S/c1-20-8-10-25(21(2)16-20)31(39(36,37)24-6-4-3-5-7-24)19-27(33)29-28-18-22-17-23(32(34)35)9-11-26(22)30-12-14-38-15-13-30/h3-11,16-18H,12-15,19H2,1-2H3,(H,29,33).

What are the key properties of 2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide?

2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide has a molecular weight of 551.63 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 3775043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).