methyl 3-methyl-2-[[4-[4-[[3-methyl-4-(3-nitrophenyl)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoate

C34H31N3O8S — CID 68714541

About methyl 3-methyl-2-[[4-[4-[[3-methyl-4-(3-nitrophenyl)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoate

methyl 3-methyl-2-[[4-[4-[[3-methyl-4-(3-nitrophenyl)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoate (PubChem CID 68714541) has the molecular formula C34H31N3O8S and a molecular weight of 641.70 g/mol. Its IUPAC name is methyl 3-methyl-2-[[4-[4-[[3-methyl-4-(3-nitrophenyl)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoate.

Molecular Properties

• Compound Name: methyl 3-methyl-2-[[4-[4-[[3-methyl-4-(3-nitrophenyl)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoate
• PubChem CID: 68714541
• Molecular Formula: C34H31N3O8S
• Molecular Weight: 641.70 g/mol
• Exact Mass: 641.18
• IUPAC Name: methyl 3-methyl-2-[[4-[4-[[3-methyl-4-(3-nitrophenyl)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoate
• SMILES: COC(=O)C(NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3oc4cccc(-c5cccc([N+](=O)[O-])c5)c4c3C)cc2)cc1)C(C)C
• InChI: InChI=1S/C34H31N3O8S/c1-20(2)31(34(39)44-4)36-46(42,43)27-17-13-23(14-18-27)22-11-15-25(16-12-22)35-33(38)32-21(3)30-28(9-6-10-29(30)45-32)24-7-5-8-26(19-24)37(40)41/h5-20,31,36H,1-4H3,(H,35,38)
• InChIKey: DSVPGGFVRITYMB-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 157.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.70
LogP ≤ 5	6.71
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 3-methyl-2-[[4-[4-[[3-methyl-4-(3-nitrophenyl)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoate?

The IUPAC name of methyl 3-methyl-2-[[4-[4-[[3-methyl-4-(3-nitrophenyl)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoate (CID 68714541) is methyl 3-methyl-2-[[4-[4-[[3-methyl-4-(3-nitrophenyl)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoate.

What is the SMILES notation for methyl 3-methyl-2-[[4-[4-[[3-methyl-4-(3-nitrophenyl)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoate?

The canonical SMILES for methyl 3-methyl-2-[[4-[4-[[3-methyl-4-(3-nitrophenyl)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoate is COC(=O)C(NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3oc4cccc(-c5cccc([N+](=O)[O-])c5)c4c3C)cc2)cc1)C(C)C.

What is the InChIKey of methyl 3-methyl-2-[[4-[4-[[3-methyl-4-(3-nitrophenyl)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoate?

The InChIKey is DSVPGGFVRITYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O8S/c1-20(2)31(34(39)44-4)36-46(42,43)27-17-13-23(14-18-27)22-11-15-25(16-12-22)35-33(38)32-21(3)30-28(9-6-10-29(30)45-32)24-7-5-8-26(19-24)37(40)41/h5-20,31,36H,1-4H3,(H,35,38).

What are the key properties of methyl 3-methyl-2-[[4-[4-[[3-methyl-4-(3-nitrophenyl)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoate?

methyl 3-methyl-2-[[4-[4-[[3-methyl-4-(3-nitrophenyl)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoate has a molecular weight of 641.70 g/mol, XLogP of 6.71, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-methyl-2-[[4-[4-[[3-methyl-4-(3-nitrophenyl)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoate is sourced from PubChem (CID 68714541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).