benzenesulfonic acid;1-cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid

C26H30FN3O7S — CID 42624254

About benzenesulfonic acid;1-cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid

benzenesulfonic acid;1-cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 42624254) has the molecular formula C26H30FN3O7S and a molecular weight of 547.61 g/mol. Its IUPAC name is benzenesulfonic acid;1-cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: benzenesulfonic acid;1-cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 42624254
• Molecular Formula: C26H30FN3O7S
• Molecular Weight: 547.61 g/mol
• Exact Mass: 547.18
• IUPAC Name: benzenesulfonic acid;1-cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CNC1CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1.O=S(=O)(O)c1ccccc1
• InChI: InChI=1S/C20H24FN3O4.C6H6O3S/c1-22-11-4-3-7-23(9-11)17-15(21)8-13-16(19(17)28-2)24(12-5-6-12)10-14(18(13)25)20(26)27;7-10(8,9)6-4-2-1-3-5-6/h8,10-12,22H,3-7,9H2,1-2H3,(H,26,27);1-5H,(H,7,8,9)
• InChIKey: CQEWLTYGTGTJEF-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 138.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.61
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;1-cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of benzenesulfonic acid;1-cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 42624254) is benzenesulfonic acid;1-cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for benzenesulfonic acid;1-cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for benzenesulfonic acid;1-cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid is CNC1CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1.O=S(=O)(O)c1ccccc1.

What is the InChIKey of benzenesulfonic acid;1-cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is CQEWLTYGTGTJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O4.C6H6O3S/c1-22-11-4-3-7-23(9-11)17-15(21)8-13-16(19(17)28-2)24(12-5-6-12)10-14(18(13)25)20(26)27;7-10(8,9)6-4-2-1-3-5-6/h8,10-12,22H,3-7,9H2,1-2H3,(H,26,27);1-5H,(H,7,8,9).

What are the key properties of benzenesulfonic acid;1-cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

benzenesulfonic acid;1-cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 547.61 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzenesulfonic acid;1-cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 42624254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).