N-[2-methoxy-4-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C28H24F3N5O5S — CID 59634992

About N-[2-methoxy-4-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[2-methoxy-4-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 59634992) has the molecular formula C28H24F3N5O5S and a molecular weight of 599.59 g/mol. Its IUPAC name is N-[2-methoxy-4-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-[2-methoxy-4-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
• PubChem CID: 59634992
• Molecular Formula: C28H24F3N5O5S
• Molecular Weight: 599.59 g/mol
• Exact Mass: 599.15
• IUPAC Name: N-[2-methoxy-4-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
• SMILES: COc1cc(C(=O)N2CCN(C(=O)c3cnccc3C(F)(F)F)CC2)ccc1NS(=O)(=O)c1cccc2cccnc12
• InChI: InChI=1S/C28H24F3N5O5S/c1-41-23-16-19(7-8-22(23)34-42(39,40)24-6-2-4-18-5-3-10-33-25(18)24)26(37)35-12-14-36(15-13-35)27(38)20-17-32-11-9-21(20)28(29,30)31/h2-11,16-17,34H,12-15H2,1H3
• InChIKey: XSJXIHZQOJVSPY-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 121.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.59
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-methoxy-4-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 59634992) is N-[2-methoxy-4-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

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

The canonical SMILES for N-[2-methoxy-4-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is COc1cc(C(=O)N2CCN(C(=O)c3cnccc3C(F)(F)F)CC2)ccc1NS(=O)(=O)c1cccc2cccnc12.

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

The InChIKey is XSJXIHZQOJVSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O5S/c1-41-23-16-19(7-8-22(23)34-42(39,40)24-6-2-4-18-5-3-10-33-25(18)24)26(37)35-12-14-36(15-13-35)27(38)20-17-32-11-9-21(20)28(29,30)31/h2-11,16-17,34H,12-15H2,1H3.

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

N-[2-methoxy-4-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 599.59 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-4-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 59634992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).