5-[3-[2-(benzenesulfinyl)ethyl-methylamino]propoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid

C27H31N3O7S — CID 21270486

About 5-[3-[2-(benzenesulfinyl)ethyl-methylamino]propoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid

5-[3-[2-(benzenesulfinyl)ethyl-methylamino]propoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 21270486) has the molecular formula C27H31N3O7S and a molecular weight of 541.63 g/mol. Its IUPAC name is 5-[3-[2-(benzenesulfinyl)ethyl-methylamino]propoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[2-(benzenesulfinyl)ethyl-methylamino]propoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
• PubChem CID: 21270486
• Molecular Formula: C27H31N3O7S
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.19
• IUPAC Name: 5-[3-[2-(benzenesulfinyl)ethyl-methylamino]propoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
• SMILES: CC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCCCN(C)CCS(=O)c2ccccc2)=C(C)N1
• InChI: InChI=1S/C27H31N3O7S/c1-18-23(26(31)32)25(20-9-7-10-21(17-20)30(34)35)24(19(2)28-18)27(33)37-15-8-13-29(3)14-16-38(36)22-11-5-4-6-12-22/h4-7,9-12,17,25,28H,8,13-16H2,1-3H3,(H,31,32)
• InChIKey: QLGPSALUTGGRCQ-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 139.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 5-[3-[2-(benzenesulfinyl)ethyl-methylamino]propoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?

The IUPAC name of 5-[3-[2-(benzenesulfinyl)ethyl-methylamino]propoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid (CID 21270486) is 5-[3-[2-(benzenesulfinyl)ethyl-methylamino]propoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid.

What is the SMILES notation for 5-[3-[2-(benzenesulfinyl)ethyl-methylamino]propoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?

The canonical SMILES for 5-[3-[2-(benzenesulfinyl)ethyl-methylamino]propoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid is CC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCCCN(C)CCS(=O)c2ccccc2)=C(C)N1.

What is the InChIKey of 5-[3-[2-(benzenesulfinyl)ethyl-methylamino]propoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?

The InChIKey is QLGPSALUTGGRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O7S/c1-18-23(26(31)32)25(20-9-7-10-21(17-20)30(34)35)24(19(2)28-18)27(33)37-15-8-13-29(3)14-16-38(36)22-11-5-4-6-12-22/h4-7,9-12,17,25,28H,8,13-16H2,1-3H3,(H,31,32).

What are the key properties of 5-[3-[2-(benzenesulfinyl)ethyl-methylamino]propoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?

5-[3-[2-(benzenesulfinyl)ethyl-methylamino]propoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 541.63 g/mol, XLogP of 3.59, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-(benzenesulfinyl)ethyl-methylamino]propoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 21270486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).