N-[4-[4-(2-chloro-5-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C27H23ClFN3O4S — CID 90447659

About N-[4-[4-(2-chloro-5-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[4-[4-(2-chloro-5-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 90447659) has the molecular formula C27H23ClFN3O4S and a molecular weight of 540.02 g/mol. Its IUPAC name is N-[4-[4-(2-chloro-5-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-(2-chloro-5-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
• PubChem CID: 90447659
• Molecular Formula: C27H23ClFN3O4S
• Molecular Weight: 540.02 g/mol
• Exact Mass: 539.11
• IUPAC Name: N-[4-[4-(2-chloro-5-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
• SMILES: O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2cc(F)ccc2Cl)CC1
• InChI: InChI=1S/C27H23ClFN3O4S/c28-23-11-8-20(29)17-22(23)27(34)12-15-32(16-13-27)26(33)19-6-9-21(10-7-19)31-37(35,36)24-5-1-3-18-4-2-14-30-25(18)24/h1-11,14,17,31,34H,12-13,15-16H2
• InChIKey: YYPHAGOVVLBZMS-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 99.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.02
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-chloro-5-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

The IUPAC name of N-[4-[4-(2-chloro-5-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 90447659) is N-[4-[4-(2-chloro-5-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

What is the SMILES notation for N-[4-[4-(2-chloro-5-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

The canonical SMILES for N-[4-[4-(2-chloro-5-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2cc(F)ccc2Cl)CC1.

What is the InChIKey of N-[4-[4-(2-chloro-5-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

The InChIKey is YYPHAGOVVLBZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN3O4S/c28-23-11-8-20(29)17-22(23)27(34)12-15-32(16-13-27)26(33)19-6-9-21(10-7-19)31-37(35,36)24-5-1-3-18-4-2-14-30-25(18)24/h1-11,14,17,31,34H,12-13,15-16H2.

What are the key properties of N-[4-[4-(2-chloro-5-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

N-[4-[4-(2-chloro-5-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 540.02 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(2-chloro-5-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 90447659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).