2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide

C20H21Cl2N5O6S — CID 43880023

About 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide

2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide (PubChem CID 43880023) has the molecular formula C20H21Cl2N5O6S and a molecular weight of 530.39 g/mol. Its IUPAC name is 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide
• PubChem CID: 43880023
• Molecular Formula: C20H21Cl2N5O6S
• Molecular Weight: 530.39 g/mol
• Exact Mass: 529.06
• IUPAC Name: 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide
• SMILES: CS(=O)(=O)N(CC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C20H21Cl2N5O6S/c1-34(31,32)26(15-2-4-17(21)18(22)11-15)13-20(28)24-23-12-14-10-16(27(29)30)3-5-19(14)25-6-8-33-9-7-25/h2-5,10-12H,6-9,13H2,1H3,(H,24,28)/b23-12+
• InChIKey: HHCURHQHOASQET-FSJBWODESA-N
• XLogP: 2.65
• TPSA: 134.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.39
LogP ≤ 5	2.65
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-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide?

The IUPAC name of 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide (CID 43880023) is 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide?

The canonical SMILES for 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide is CS(=O)(=O)N(CC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide?

The InChIKey is HHCURHQHOASQET-FSJBWODESA-N. The full InChI is InChI=1S/C20H21Cl2N5O6S/c1-34(31,32)26(15-2-4-17(21)18(22)11-15)13-20(28)24-23-12-14-10-16(27(29)30)3-5-19(14)25-6-8-33-9-7-25/h2-5,10-12H,6-9,13H2,1H3,(H,24,28)/b23-12+.

What are the key properties of 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide?

2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide has a molecular weight of 530.39 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 43880023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).