methanesulfonic acid;N-(3-morpholin-4-ylpropyl)-5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonamide

C24H29N3O7S2 — CID 11272610

About methanesulfonic acid;N-(3-morpholin-4-ylpropyl)-5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonamide

methanesulfonic acid;N-(3-morpholin-4-ylpropyl)-5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonamide (PubChem CID 11272610) has the molecular formula C24H29N3O7S2 and a molecular weight of 535.64 g/mol. Its IUPAC name is methanesulfonic acid;N-(3-morpholin-4-ylpropyl)-5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonamide.

Molecular Properties

• Compound Name: methanesulfonic acid;N-(3-morpholin-4-ylpropyl)-5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonamide
• PubChem CID: 11272610
• Molecular Formula: C24H29N3O7S2
• Molecular Weight: 535.64 g/mol
• Exact Mass: 535.14
• IUPAC Name: methanesulfonic acid;N-(3-morpholin-4-ylpropyl)-5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonamide
• SMILES: CS(=O)(=O)O.O=c1[nH]c2c(c3ccccc13)Cc1cc(S(=O)(=O)NCCCN3CCOCC3)ccc1-2
• InChI: InChI=1S/C23H25N3O4S.CH4O3S/c27-23-20-5-2-1-4-19(20)21-15-16-14-17(6-7-18(16)22(21)25-23)31(28,29)24-8-3-9-26-10-12-30-13-11-26;1-5(2,3)4/h1-2,4-7,14,24H,3,8-13,15H2,(H,25,27);1H3,(H,2,3,4)
• InChIKey: ICMWGKNAXGUKQN-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 145.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	1.60
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;N-(3-morpholin-4-ylpropyl)-5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonamide?

The IUPAC name of methanesulfonic acid;N-(3-morpholin-4-ylpropyl)-5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonamide (CID 11272610) is methanesulfonic acid;N-(3-morpholin-4-ylpropyl)-5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonamide.

What is the SMILES notation for methanesulfonic acid;N-(3-morpholin-4-ylpropyl)-5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonamide?

The canonical SMILES for methanesulfonic acid;N-(3-morpholin-4-ylpropyl)-5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonamide is CS(=O)(=O)O.O=c1[nH]c2c(c3ccccc13)Cc1cc(S(=O)(=O)NCCCN3CCOCC3)ccc1-2.

What is the InChIKey of methanesulfonic acid;N-(3-morpholin-4-ylpropyl)-5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonamide?

The InChIKey is ICMWGKNAXGUKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S.CH4O3S/c27-23-20-5-2-1-4-19(20)21-15-16-14-17(6-7-18(16)22(21)25-23)31(28,29)24-8-3-9-26-10-12-30-13-11-26;1-5(2,3)4/h1-2,4-7,14,24H,3,8-13,15H2,(H,25,27);1H3,(H,2,3,4).

What are the key properties of methanesulfonic acid;N-(3-morpholin-4-ylpropyl)-5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonamide?

methanesulfonic acid;N-(3-morpholin-4-ylpropyl)-5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonamide has a molecular weight of 535.64 g/mol, XLogP of 1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methanesulfonic acid;N-(3-morpholin-4-ylpropyl)-5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonamide is sourced from PubChem (CID 11272610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).