4-amino-N-pyrimidin-2-ylbenzenesulfonamide;bis(1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid);zinc;perchlorate

C48H54ClF2N10O12SZn- — CID 139178782

About 4-amino-N-pyrimidin-2-ylbenzenesulfonamide;bis(1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid);zinc;perchlorate

4-amino-N-pyrimidin-2-ylbenzenesulfonamide;bis(1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid);zinc;perchlorate (PubChem CID 139178782) has the molecular formula C48H54ClF2N10O12SZn- and a molecular weight of 1133.92 g/mol. Its IUPAC name is 4-amino-N-pyrimidin-2-ylbenzenesulfonamide;bis(1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid);zinc;perchlorate.

Molecular Properties

• Compound Name: 4-amino-N-pyrimidin-2-ylbenzenesulfonamide;bis(1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid);zinc;perchlorate
• PubChem CID: 139178782
• Molecular Formula: C48H54ClF2N10O12SZn-
• Molecular Weight: 1133.92 g/mol
• Exact Mass: 1131.26
• IUPAC Name: 4-amino-N-pyrimidin-2-ylbenzenesulfonamide;bis(1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid);zinc;perchlorate
• SMILES: CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1.CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1.Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1.[O-][Cl+3]([O-])([O-])[O-].[Zn]
• InChI: InChI=1S/2C19H22FN3O3.C10H10N4O2S.ClHO4.Zn/c2*1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12;11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10;2-1(3,4)5;/h2*9-12H,2-8H2,1H3,(H,25,26);1-7H,11H2,(H,12,13,14);(H,2,3,4,5);/p-1
• InChIKey: PDDDPYIHXGRGFE-UHFFFAOYSA-M
• XLogP: 0.73
• TPSA: 321.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1133.92
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-pyrimidin-2-ylbenzenesulfonamide;bis(1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid);zinc;perchlorate?

The IUPAC name of 4-amino-N-pyrimidin-2-ylbenzenesulfonamide;bis(1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid);zinc;perchlorate (CID 139178782) is 4-amino-N-pyrimidin-2-ylbenzenesulfonamide;bis(1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid);zinc;perchlorate.

What is the SMILES notation for 4-amino-N-pyrimidin-2-ylbenzenesulfonamide;bis(1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid);zinc;perchlorate?

The canonical SMILES for 4-amino-N-pyrimidin-2-ylbenzenesulfonamide;bis(1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid);zinc;perchlorate is CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1.CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1.Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1.[O-][Cl+3]([O-])([O-])[O-].[Zn].

What is the InChIKey of 4-amino-N-pyrimidin-2-ylbenzenesulfonamide;bis(1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid);zinc;perchlorate?

The InChIKey is PDDDPYIHXGRGFE-UHFFFAOYSA-M. The full InChI is InChI=1S/2C19H22FN3O3.C10H10N4O2S.ClHO4.Zn/c2*1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12;11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10;2-1(3,4)5;/h2*9-12H,2-8H2,1H3,(H,25,26);1-7H,11H2,(H,12,13,14);(H,2,3,4,5);/p-1.

What are the key properties of 4-amino-N-pyrimidin-2-ylbenzenesulfonamide;bis(1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid);zinc;perchlorate?

4-amino-N-pyrimidin-2-ylbenzenesulfonamide;bis(1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid);zinc;perchlorate has a molecular weight of 1133.92 g/mol, XLogP of 0.73, 11 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-pyrimidin-2-ylbenzenesulfonamide;bis(1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid);zinc;perchlorate is sourced from PubChem (CID 139178782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).