N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]-1,1,1-trifluoromethanesulfonamide

C23H13ClF6N2O4S2 — CID 11157658

About N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]-1,1,1-trifluoromethanesulfonamide

N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 11157658) has the molecular formula C23H13ClF6N2O4S2 and a molecular weight of 594.94 g/mol. Its IUPAC name is N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]-1,1,1-trifluoromethanesulfonamide
• PubChem CID: 11157658
• Molecular Formula: C23H13ClF6N2O4S2
• Molecular Weight: 594.94 g/mol
• Exact Mass: 593.99
• IUPAC Name: N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]-1,1,1-trifluoromethanesulfonamide
• SMILES: O=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1Sc1ccc(NS(=O)(=O)C(F)(F)F)cc1
• InChI: InChI=1S/C23H13ClF6N2O4S2/c24-12-2-8-18(33)16(10-12)19-15-9-11(22(25,26)27)1-7-17(15)31-21(34)20(19)37-14-5-3-13(4-6-14)32-38(35,36)23(28,29)30/h1-10,32-33H,(H,31,34)
• InChIKey: ZLOUKLTWZKWPEE-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 99.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.94
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]-1,1,1-trifluoromethanesulfonamide?

The IUPAC name of N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]-1,1,1-trifluoromethanesulfonamide (CID 11157658) is N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]-1,1,1-trifluoromethanesulfonamide.

What is the SMILES notation for N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]-1,1,1-trifluoromethanesulfonamide?

The canonical SMILES for N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]-1,1,1-trifluoromethanesulfonamide is O=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1Sc1ccc(NS(=O)(=O)C(F)(F)F)cc1.

What is the InChIKey of N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]-1,1,1-trifluoromethanesulfonamide?

The InChIKey is ZLOUKLTWZKWPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClF6N2O4S2/c24-12-2-8-18(33)16(10-12)19-15-9-11(22(25,26)27)1-7-17(15)31-21(34)20(19)37-14-5-3-13(4-6-14)32-38(35,36)23(28,29)30/h1-10,32-33H,(H,31,34).

What are the key properties of N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]-1,1,1-trifluoromethanesulfonamide?

N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 594.94 g/mol, XLogP of 6.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 11157658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).