N-[4-[4-(2-fluoro-3-iodobenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C27H22FIN4O4S — CID 163609644

About N-[4-[4-(2-fluoro-3-iodobenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[4-[4-(2-fluoro-3-iodobenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 163609644) has the molecular formula C27H22FIN4O4S and a molecular weight of 644.47 g/mol. Its IUPAC name is N-[4-[4-(2-fluoro-3-iodobenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-(2-fluoro-3-iodobenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
• PubChem CID: 163609644
• Molecular Formula: C27H22FIN4O4S
• Molecular Weight: 644.47 g/mol
• Exact Mass: 644.04
• IUPAC Name: N-[4-[4-(2-fluoro-3-iodobenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
• SMILES: O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(C(=O)c2cccc(I)c2F)CC1
• InChI: InChI=1S/C27H22FIN4O4S/c28-24-21(6-2-7-22(24)29)27(35)33-16-14-32(15-17-33)26(34)19-9-11-20(12-10-19)31-38(36,37)23-8-1-4-18-5-3-13-30-25(18)23/h1-13,31H,14-17H2
• InChIKey: HEUMKTUXQZFRMA-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 99.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.47
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-fluoro-3-iodobenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

The IUPAC name of N-[4-[4-(2-fluoro-3-iodobenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 163609644) is N-[4-[4-(2-fluoro-3-iodobenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

What is the SMILES notation for N-[4-[4-(2-fluoro-3-iodobenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

The canonical SMILES for N-[4-[4-(2-fluoro-3-iodobenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(C(=O)c2cccc(I)c2F)CC1.

What is the InChIKey of N-[4-[4-(2-fluoro-3-iodobenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

The InChIKey is HEUMKTUXQZFRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FIN4O4S/c28-24-21(6-2-7-22(24)29)27(35)33-16-14-32(15-17-33)26(34)19-9-11-20(12-10-19)31-38(36,37)23-8-1-4-18-5-3-13-30-25(18)23/h1-13,31H,14-17H2.

What are the key properties of N-[4-[4-(2-fluoro-3-iodobenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

N-[4-[4-(2-fluoro-3-iodobenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 644.47 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(2-fluoro-3-iodobenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 163609644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).