N-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide

C29H32FN5O6S — CID 71233944

About N-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide

N-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide (PubChem CID 71233944) has the molecular formula C29H32FN5O6S and a molecular weight of 597.67 g/mol. Its IUPAC name is N-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide
• PubChem CID: 71233944
• Molecular Formula: C29H32FN5O6S
• Molecular Weight: 597.67 g/mol
• Exact Mass: 597.21
• IUPAC Name: N-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide
• SMILES: O=C(NCCCN1CCCC1=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(NC(=O)c2ccco2)c1
• InChI: InChI=1S/C29H32FN5O6S/c30-22-7-9-23(10-8-22)42(39,40)35-17-15-33(16-18-35)25-11-6-21(20-24(25)32-29(38)26-4-2-19-41-26)28(37)31-12-3-14-34-13-1-5-27(34)36/h2,4,6-11,19-20H,1,3,5,12-18H2,(H,31,37)(H,32,38)
• InChIKey: IZRIKALPSOXNTI-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 132.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.67
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide?

The IUPAC name of N-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide (CID 71233944) is N-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide.

What is the SMILES notation for N-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide?

The canonical SMILES for N-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide is O=C(NCCCN1CCCC1=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(NC(=O)c2ccco2)c1.

What is the InChIKey of N-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide?

The InChIKey is IZRIKALPSOXNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O6S/c30-22-7-9-23(10-8-22)42(39,40)35-17-15-33(16-18-35)25-11-6-21(20-24(25)32-29(38)26-4-2-19-41-26)28(37)31-12-3-14-34-13-1-5-27(34)36/h2,4,6-11,19-20H,1,3,5,12-18H2,(H,31,37)(H,32,38).

What are the key properties of N-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide?

N-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide has a molecular weight of 597.67 g/mol, XLogP of 2.92, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 71233944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).