benzenesulfonic acid;ethyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-(2-hydroxyacetyl)-6-methyl-1,4-dihydropyridine-3-carboxylate

C26H31ClN2O8S — CID 161402799

About benzenesulfonic acid;ethyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-(2-hydroxyacetyl)-6-methyl-1,4-dihydropyridine-3-carboxylate

benzenesulfonic acid;ethyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-(2-hydroxyacetyl)-6-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 161402799) has the molecular formula C26H31ClN2O8S and a molecular weight of 567.06 g/mol. Its IUPAC name is benzenesulfonic acid;ethyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-(2-hydroxyacetyl)-6-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: benzenesulfonic acid;ethyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-(2-hydroxyacetyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 161402799
• Molecular Formula: C26H31ClN2O8S
• Molecular Weight: 567.06 g/mol
• Exact Mass: 566.15
• IUPAC Name: benzenesulfonic acid;ethyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-(2-hydroxyacetyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
• SMILES: CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)CO)C1c1ccccc1Cl.O=S(=O)(O)c1ccccc1
• InChI: InChI=1S/C20H25ClN2O5.C6H6O3S/c1-3-28-20(26)19-15(11-27-9-8-22)23-12(2)17(16(25)10-24)18(19)13-6-4-5-7-14(13)21;7-10(8,9)6-4-2-1-3-5-6/h4-7,18,23-24H,3,8-11,22H2,1-2H3;1-5H,(H,7,8,9)
• InChIKey: VULKWDBEBRRKOK-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 165.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.06
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;ethyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-(2-hydroxyacetyl)-6-methyl-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of benzenesulfonic acid;ethyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-(2-hydroxyacetyl)-6-methyl-1,4-dihydropyridine-3-carboxylate (CID 161402799) is benzenesulfonic acid;ethyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-(2-hydroxyacetyl)-6-methyl-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for benzenesulfonic acid;ethyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-(2-hydroxyacetyl)-6-methyl-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for benzenesulfonic acid;ethyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-(2-hydroxyacetyl)-6-methyl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)CO)C1c1ccccc1Cl.O=S(=O)(O)c1ccccc1.

What is the InChIKey of benzenesulfonic acid;ethyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-(2-hydroxyacetyl)-6-methyl-1,4-dihydropyridine-3-carboxylate?

The InChIKey is VULKWDBEBRRKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O5.C6H6O3S/c1-3-28-20(26)19-15(11-27-9-8-22)23-12(2)17(16(25)10-24)18(19)13-6-4-5-7-14(13)21;7-10(8,9)6-4-2-1-3-5-6/h4-7,18,23-24H,3,8-11,22H2,1-2H3;1-5H,(H,7,8,9).

What are the key properties of benzenesulfonic acid;ethyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-(2-hydroxyacetyl)-6-methyl-1,4-dihydropyridine-3-carboxylate?

benzenesulfonic acid;ethyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-(2-hydroxyacetyl)-6-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 567.06 g/mol, XLogP of 2.59, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzenesulfonic acid;ethyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-(2-hydroxyacetyl)-6-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 161402799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).