7-[4-[2-[[4-(benzenesulfonamido)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C29H27FN6O7S2 — CID 155807324

About 7-[4-[2-[[4-(benzenesulfonamido)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[2-[[4-(benzenesulfonamido)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 155807324) has the molecular formula C29H27FN6O7S2 and a molecular weight of 654.70 g/mol. Its IUPAC name is 7-[4-[2-[[4-(benzenesulfonamido)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[2-[[4-(benzenesulfonamido)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 155807324
• Molecular Formula: C29H27FN6O7S2
• Molecular Weight: 654.70 g/mol
• Exact Mass: 654.14
• IUPAC Name: 7-[4-[2-[[4-(benzenesulfonamido)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CSc4nc(NS(=O)(=O)c5ccccc5)cc(=O)[nH]4)CC3)c(F)cc2c1=O
• InChI: InChI=1S/C29H27FN6O7S2/c30-21-12-19-22(36(17-6-7-17)15-20(27(19)39)28(40)41)13-23(21)34-8-10-35(11-9-34)26(38)16-44-29-31-24(14-25(37)32-29)33-45(42,43)18-4-2-1-3-5-18/h1-5,12-15,17H,6-11,16H2,(H,40,41)(H2,31,32,33,37)
• InChIKey: NYJXIMWOOZJONW-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 174.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.70
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-[[4-(benzenesulfonamido)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[2-[[4-(benzenesulfonamido)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 155807324) is 7-[4-[2-[[4-(benzenesulfonamido)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-[2-[[4-(benzenesulfonamido)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[2-[[4-(benzenesulfonamido)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CSc4nc(NS(=O)(=O)c5ccccc5)cc(=O)[nH]4)CC3)c(F)cc2c1=O.

What is the InChIKey of 7-[4-[2-[[4-(benzenesulfonamido)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is NYJXIMWOOZJONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O7S2/c30-21-12-19-22(36(17-6-7-17)15-20(27(19)39)28(40)41)13-23(21)34-8-10-35(11-9-34)26(38)16-44-29-31-24(14-25(37)32-29)33-45(42,43)18-4-2-1-3-5-18/h1-5,12-15,17H,6-11,16H2,(H,40,41)(H2,31,32,33,37).

What are the key properties of 7-[4-[2-[[4-(benzenesulfonamido)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

7-[4-[2-[[4-(benzenesulfonamido)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 654.70 g/mol, XLogP of 2.50, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[2-[[4-(benzenesulfonamido)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 155807324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).