2-ethenylbenzenesulfonic acid;6-(methylamino)-N-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentyl]pyridine-3-carboxamide

C33H39N3O6S — CID 142139695

About 2-ethenylbenzenesulfonic acid;6-(methylamino)-N-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentyl]pyridine-3-carboxamide

2-ethenylbenzenesulfonic acid;6-(methylamino)-N-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentyl]pyridine-3-carboxamide (PubChem CID 142139695) has the molecular formula C33H39N3O6S and a molecular weight of 605.76 g/mol. Its IUPAC name is 2-ethenylbenzenesulfonic acid;6-(methylamino)-N-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-ethenylbenzenesulfonic acid;6-(methylamino)-N-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentyl]pyridine-3-carboxamide
• PubChem CID: 142139695
• Molecular Formula: C33H39N3O6S
• Molecular Weight: 605.76 g/mol
• Exact Mass: 605.26
• IUPAC Name: 2-ethenylbenzenesulfonic acid;6-(methylamino)-N-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentyl]pyridine-3-carboxamide
• SMILES: C=CCc1c(OCCCCCNC(=O)c2ccc(NC)nc2)ccc2c1CCCC2=O.C=Cc1ccccc1S(=O)(=O)O
• InChI: InChI=1S/C25H31N3O3.C8H8O3S/c1-3-8-21-19-9-7-10-22(29)20(19)12-13-23(21)31-16-6-4-5-15-27-25(30)18-11-14-24(26-2)28-17-18;1-2-7-5-3-4-6-8(7)12(9,10)11/h3,11-14,17H,1,4-10,15-16H2,2H3,(H,26,28)(H,27,30);2-6H,1H2,(H,9,10,11)
• InChIKey: BDKYZHUGLLAMCI-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 134.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.76
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethenylbenzenesulfonic acid;6-(methylamino)-N-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentyl]pyridine-3-carboxamide?

The IUPAC name of 2-ethenylbenzenesulfonic acid;6-(methylamino)-N-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentyl]pyridine-3-carboxamide (CID 142139695) is 2-ethenylbenzenesulfonic acid;6-(methylamino)-N-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-ethenylbenzenesulfonic acid;6-(methylamino)-N-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentyl]pyridine-3-carboxamide?

The canonical SMILES for 2-ethenylbenzenesulfonic acid;6-(methylamino)-N-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentyl]pyridine-3-carboxamide is C=CCc1c(OCCCCCNC(=O)c2ccc(NC)nc2)ccc2c1CCCC2=O.C=Cc1ccccc1S(=O)(=O)O.

What is the InChIKey of 2-ethenylbenzenesulfonic acid;6-(methylamino)-N-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentyl]pyridine-3-carboxamide?

The InChIKey is BDKYZHUGLLAMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3.C8H8O3S/c1-3-8-21-19-9-7-10-22(29)20(19)12-13-23(21)31-16-6-4-5-15-27-25(30)18-11-14-24(26-2)28-17-18;1-2-7-5-3-4-6-8(7)12(9,10)11/h3,11-14,17H,1,4-10,15-16H2,2H3,(H,26,28)(H,27,30);2-6H,1H2,(H,9,10,11).

What are the key properties of 2-ethenylbenzenesulfonic acid;6-(methylamino)-N-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentyl]pyridine-3-carboxamide?

2-ethenylbenzenesulfonic acid;6-(methylamino)-N-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentyl]pyridine-3-carboxamide has a molecular weight of 605.76 g/mol, XLogP of 5.93, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethenylbenzenesulfonic acid;6-(methylamino)-N-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentyl]pyridine-3-carboxamide is sourced from PubChem (CID 142139695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).