ethyl 5-[[2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-5-(dimethylamino)phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate

C35H36ClN3O7S — CID 169244719

About ethyl 5-[[2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-5-(dimethylamino)phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate

ethyl 5-[[2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-5-(dimethylamino)phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 169244719) has the molecular formula C35H36ClN3O7S and a molecular weight of 678.21 g/mol. Its IUPAC name is ethyl 5-[[2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-5-(dimethylamino)phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[[2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-5-(dimethylamino)phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
• PubChem CID: 169244719
• Molecular Formula: C35H36ClN3O7S
• Molecular Weight: 678.21 g/mol
• Exact Mass: 677.20
• IUPAC Name: ethyl 5-[[2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-5-(dimethylamino)phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
• SMILES: CCOC(=O)c1oc2ccc(S(=O)(=O)N(CC)c3cc(N(C)C)ccc3CN(Cc3ccco3)C(=O)c3ccccc3Cl)cc2c1C
• InChI: InChI=1S/C35H36ClN3O7S/c1-6-39(47(42,43)27-16-17-32-29(20-27)23(3)33(46-32)35(41)44-7-2)31-19-25(37(4)5)15-14-24(31)21-38(22-26-11-10-18-45-26)34(40)28-12-8-9-13-30(28)36/h8-20H,6-7,21-22H2,1-5H3
• InChIKey: NRUGBVGTKISEHP-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 113.51 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.21
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-5-(dimethylamino)phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?

The IUPAC name of ethyl 5-[[2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-5-(dimethylamino)phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate (CID 169244719) is ethyl 5-[[2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-5-(dimethylamino)phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate.

What is the SMILES notation for ethyl 5-[[2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-5-(dimethylamino)phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?

The canonical SMILES for ethyl 5-[[2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-5-(dimethylamino)phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(S(=O)(=O)N(CC)c3cc(N(C)C)ccc3CN(Cc3ccco3)C(=O)c3ccccc3Cl)cc2c1C.

What is the InChIKey of ethyl 5-[[2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-5-(dimethylamino)phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?

The InChIKey is NRUGBVGTKISEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36ClN3O7S/c1-6-39(47(42,43)27-16-17-32-29(20-27)23(3)33(46-32)35(41)44-7-2)31-19-25(37(4)5)15-14-24(31)21-38(22-26-11-10-18-45-26)34(40)28-12-8-9-13-30(28)36/h8-20H,6-7,21-22H2,1-5H3.

What are the key properties of ethyl 5-[[2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-5-(dimethylamino)phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?

ethyl 5-[[2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-5-(dimethylamino)phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 678.21 g/mol, XLogP of 7.29, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[[2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-5-(dimethylamino)phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 169244719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).