4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C30H30Cl3N3O9S — CID 70405921

About 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70405921) has the molecular formula C30H30Cl3N3O9S and a molecular weight of 715.01 g/mol. Its IUPAC name is 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 70405921
• Molecular Formula: C30H30Cl3N3O9S
• Molecular Weight: 715.01 g/mol
• Exact Mass: 713.08
• IUPAC Name: 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl.NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
• InChI: InChI=1S/C18H19Cl2NO4.C12H11ClN2O5S/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20;13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h6-8,15,21H,5H2,1-4H3;1-5,15H,6H2,(H,16,17)(H2,14,18,19)
• InChIKey: DEEUPZQCTFJYCF-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 187.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.01
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 70405921) is 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl.NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl.

What is the InChIKey of 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is DEEUPZQCTFJYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2NO4.C12H11ClN2O5S/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20;13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h6-8,15,21H,5H2,1-4H3;1-5,15H,6H2,(H,16,17)(H2,14,18,19).

What are the key properties of 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 715.01 g/mol, XLogP of 5.86, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70405921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).