methyl 2-[(4-methylphenyl)sulfonylamino]-5-[4-nitro-3-(propylamino)phenoxy]benzoate

C24H25N3O7S — CID 59566186

About methyl 2-[(4-methylphenyl)sulfonylamino]-5-[4-nitro-3-(propylamino)phenoxy]benzoate

methyl 2-[(4-methylphenyl)sulfonylamino]-5-[4-nitro-3-(propylamino)phenoxy]benzoate (PubChem CID 59566186) has the molecular formula C24H25N3O7S and a molecular weight of 499.55 g/mol. Its IUPAC name is methyl 2-[(4-methylphenyl)sulfonylamino]-5-[4-nitro-3-(propylamino)phenoxy]benzoate.

Molecular Properties

• Compound Name: methyl 2-[(4-methylphenyl)sulfonylamino]-5-[4-nitro-3-(propylamino)phenoxy]benzoate
• PubChem CID: 59566186
• Molecular Formula: C24H25N3O7S
• Molecular Weight: 499.55 g/mol
• Exact Mass: 499.14
• IUPAC Name: methyl 2-[(4-methylphenyl)sulfonylamino]-5-[4-nitro-3-(propylamino)phenoxy]benzoate
• SMILES: CCCNc1cc(Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C(=O)OC)c2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C24H25N3O7S/c1-4-13-25-22-15-18(8-12-23(22)27(29)30)34-17-7-11-21(20(14-17)24(28)33-3)26-35(31,32)19-9-5-16(2)6-10-19/h5-12,14-15,25-26H,4,13H2,1-3H3
• InChIKey: XJTALPGWJZNXDE-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 136.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.55
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 methyl 2-[(4-methylphenyl)sulfonylamino]-5-[4-nitro-3-(propylamino)phenoxy]benzoate?

The IUPAC name of methyl 2-[(4-methylphenyl)sulfonylamino]-5-[4-nitro-3-(propylamino)phenoxy]benzoate (CID 59566186) is methyl 2-[(4-methylphenyl)sulfonylamino]-5-[4-nitro-3-(propylamino)phenoxy]benzoate.

What is the SMILES notation for methyl 2-[(4-methylphenyl)sulfonylamino]-5-[4-nitro-3-(propylamino)phenoxy]benzoate?

The canonical SMILES for methyl 2-[(4-methylphenyl)sulfonylamino]-5-[4-nitro-3-(propylamino)phenoxy]benzoate is CCCNc1cc(Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C(=O)OC)c2)ccc1[N+](=O)[O-].

What is the InChIKey of methyl 2-[(4-methylphenyl)sulfonylamino]-5-[4-nitro-3-(propylamino)phenoxy]benzoate?

The InChIKey is XJTALPGWJZNXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O7S/c1-4-13-25-22-15-18(8-12-23(22)27(29)30)34-17-7-11-21(20(14-17)24(28)33-3)26-35(31,32)19-9-5-16(2)6-10-19/h5-12,14-15,25-26H,4,13H2,1-3H3.

What are the key properties of methyl 2-[(4-methylphenyl)sulfonylamino]-5-[4-nitro-3-(propylamino)phenoxy]benzoate?

methyl 2-[(4-methylphenyl)sulfonylamino]-5-[4-nitro-3-(propylamino)phenoxy]benzoate has a molecular weight of 499.55 g/mol, XLogP of 5.10, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(4-methylphenyl)sulfonylamino]-5-[4-nitro-3-(propylamino)phenoxy]benzoate is sourced from PubChem (CID 59566186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).