N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-6-[(2S)-2-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide

C29H36FN5O4S — CID 98339895

About N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-6-[(2S)-2-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide

N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-6-[(2S)-2-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide (PubChem CID 98339895) has the molecular formula C29H36FN5O4S and a molecular weight of 569.70 g/mol. Its IUPAC name is N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-6-[(2S)-2-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-6-[(2S)-2-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide
• PubChem CID: 98339895
• Molecular Formula: C29H36FN5O4S
• Molecular Weight: 569.70 g/mol
• Exact Mass: 569.25
• IUPAC Name: N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-6-[(2S)-2-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide
• SMILES: C[C@H]1CCCCN1S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCCCN3CCN(c4ccccc4F)CC3)c2c1
• InChI: InChI=1S/C29H36FN5O4S/c1-21-7-4-5-14-35(21)40(38,39)22-10-11-26-23(19-22)24(20-28(36)32-26)29(37)31-12-6-13-33-15-17-34(18-16-33)27-9-3-2-8-25(27)30/h2-3,8-11,19-21H,4-7,12-18H2,1H3,(H,31,37)(H,32,36)/t21-/m0/s1
• InChIKey: NZFUEVQCWMHCQA-NRFANRHFSA-N
• XLogP: 3.17
• TPSA: 105.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.70
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-6-[(2S)-2-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide?

The IUPAC name of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-6-[(2S)-2-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide (CID 98339895) is N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-6-[(2S)-2-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide.

What is the SMILES notation for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-6-[(2S)-2-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide?

The canonical SMILES for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-6-[(2S)-2-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide is C[C@H]1CCCCN1S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCCCN3CCN(c4ccccc4F)CC3)c2c1.

What is the InChIKey of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-6-[(2S)-2-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide?

The InChIKey is NZFUEVQCWMHCQA-NRFANRHFSA-N. The full InChI is InChI=1S/C29H36FN5O4S/c1-21-7-4-5-14-35(21)40(38,39)22-10-11-26-23(19-22)24(20-28(36)32-26)29(37)31-12-6-13-33-15-17-34(18-16-33)27-9-3-2-8-25(27)30/h2-3,8-11,19-21H,4-7,12-18H2,1H3,(H,31,37)(H,32,36)/t21-/m0/s1.

What are the key properties of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-6-[(2S)-2-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide?

N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-6-[(2S)-2-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide has a molecular weight of 569.70 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-6-[(2S)-2-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide is sourced from PubChem (CID 98339895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).