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

C24H18ClF3N2O4S2 — CID 11249869

IUPACN-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Sc2c(-c3cc(Cl)ccc3O)c3cc(C(F)(F)F)ccc3[nH]c2=O)cc1
InChIInChI=1S/C24H18ClF3N2O4S2/c1-2-36(33,34)30-15-5-7-16(8-6-15)35-22-21(18-12-14(25)4-10-20(18)31)17-11-13(24(26,27)28)3-9-19(17)29-23(22)32/h3-12,30-31H,2H2,1H3,(H,29,32)
InChIKeyFKZCAKHJEQFLSZ-UHFFFAOYSA-N
MW555.00 g/mol
LogP6.49
Rot. Bonds6

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

N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]ethanesulfonamide (PubChem CID 11249869) has the molecular formula C24H18ClF3N2O4S2 and a molecular weight of 555.00 g/mol. Its IUPAC name is N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]ethanesulfonamide
PubChem CID11249869
Molecular FormulaC24H18ClF3N2O4S2
Molecular Weight555.00 g/mol
Exact Mass554.03
IUPAC NameN-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Sc2c(-c3cc(Cl)ccc3O)c3cc(C(F)(F)F)ccc3[nH]c2=O)cc1
InChIInChI=1S/C24H18ClF3N2O4S2/c1-2-36(33,34)30-15-5-7-16(8-6-15)35-22-21(18-12-14(25)4-10-20(18)31)17-11-13(24(26,27)28)3-9-19(17)29-23(22)32/h3-12,30-31H,2H2,1H3,(H,29,32)
InChIKeyFKZCAKHJEQFLSZ-UHFFFAOYSA-N
XLogP6.49
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.00
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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]ethanesulfonamide?
The IUPAC name of N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]ethanesulfonamide (CID 11249869) is N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(Sc2c(-c3cc(Cl)ccc3O)c3cc(C(F)(F)F)ccc3[nH]c2=O)cc1.
What is the InChIKey of N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]ethanesulfonamide?
The InChIKey is FKZCAKHJEQFLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N2O4S2/c1-2-36(33,34)30-15-5-7-16(8-6-15)35-22-21(18-12-14(25)4-10-20(18)31)17-11-13(24(26,27)28)3-9-19(17)29-23(22)32/h3-12,30-31H,2H2,1H3,(H,29,32).
What are the key properties of N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]ethanesulfonamide?
N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]ethanesulfonamide has a molecular weight of 555.00 g/mol, XLogP of 6.49, 6 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]ethanesulfonamide is sourced from PubChem (CID 11249869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).