N-[4-[4-[1-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C29H28ClFN4O3S — CID 76527192

About N-[4-[4-[1-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[4-[4-[1-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 76527192) has the molecular formula C29H28ClFN4O3S and a molecular weight of 567.09 g/mol. Its IUPAC name is N-[4-[4-[1-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-[1-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
• PubChem CID: 76527192
• Molecular Formula: C29H28ClFN4O3S
• Molecular Weight: 567.09 g/mol
• Exact Mass: 566.16
• IUPAC Name: N-[4-[4-[1-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
• SMILES: CC(c1ccc(Cl)c(F)c1)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)C(C)C1
• InChI: InChI=1S/C29H28ClFN4O3S/c1-19-18-34(20(2)23-10-13-25(30)26(31)17-23)15-16-35(19)29(36)22-8-11-24(12-9-22)33-39(37,38)27-7-3-5-21-6-4-14-32-28(21)27/h3-14,17,19-20,33H,15-16,18H2,1-2H3
• InChIKey: UZDTXMMRFFYWRB-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.09
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[1-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

The IUPAC name of N-[4-[4-[1-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 76527192) is N-[4-[4-[1-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

What is the SMILES notation for N-[4-[4-[1-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

The canonical SMILES for N-[4-[4-[1-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is CC(c1ccc(Cl)c(F)c1)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)C(C)C1.

What is the InChIKey of N-[4-[4-[1-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

The InChIKey is UZDTXMMRFFYWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN4O3S/c1-19-18-34(20(2)23-10-13-25(30)26(31)17-23)15-16-35(19)29(36)22-8-11-24(12-9-22)33-39(37,38)27-7-3-5-21-6-4-14-32-28(21)27/h3-14,17,19-20,33H,15-16,18H2,1-2H3.

What are the key properties of N-[4-[4-[1-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

N-[4-[4-[1-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 567.09 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[1-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 76527192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).