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

C25H20ClF3N2O4S2 — CID 11192361

IUPACN-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(Sc2c(-c3cc(Cl)ccc3O)c3cc(C(F)(F)F)ccc3[nH]c2=O)cc1
InChIInChI=1S/C25H20ClF3N2O4S2/c1-2-11-37(34,35)31-16-5-7-17(8-6-16)36-23-22(19-13-15(26)4-10-21(19)32)18-12-14(25(27,28)29)3-9-20(18)30-24(23)33/h3-10,12-13,31-32H,2,11H2,1H3,(H,30,33)
InChIKeyLIXBTTIETCMYIB-UHFFFAOYSA-N
MW569.03 g/mol
LogP6.88
Rot. Bonds7

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

N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]propane-1-sulfonamide (PubChem CID 11192361) has the molecular formula C25H20ClF3N2O4S2 and a molecular weight of 569.03 g/mol. Its IUPAC name is N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]propane-1-sulfonamide
PubChem CID11192361
Molecular FormulaC25H20ClF3N2O4S2
Molecular Weight569.03 g/mol
Exact Mass568.05
IUPAC NameN-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(Sc2c(-c3cc(Cl)ccc3O)c3cc(C(F)(F)F)ccc3[nH]c2=O)cc1
InChIInChI=1S/C25H20ClF3N2O4S2/c1-2-11-37(34,35)31-16-5-7-17(8-6-16)36-23-22(19-13-15(26)4-10-21(19)32)18-12-14(25(27,28)29)3-9-20(18)30-24(23)33/h3-10,12-13,31-32H,2,11H2,1H3,(H,30,33)
InChIKeyLIXBTTIETCMYIB-UHFFFAOYSA-N
XLogP6.88
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.03
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

CID 10030189
CID 10030189
CID 10370039
CID 10370039
CID 11157177
CID 11157177
CID 11157658
CID 11157658
CID 11157728
CID 11157728
CID 11189222
CID 11189222
CID 11202851
CID 11202851
CID 11204026
CID 11204026
CID 11204260
CID 11204260
CID 11215694
CID 11215694
CID 11226008
CID 11226008
CID 11249869
CID 11249869

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]propane-1-sulfonamide?
The IUPAC name of N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]propane-1-sulfonamide (CID 11192361) is N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]propane-1-sulfonamide is CCCS(=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]propane-1-sulfonamide?
The InChIKey is LIXBTTIETCMYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N2O4S2/c1-2-11-37(34,35)31-16-5-7-17(8-6-16)36-23-22(19-13-15(26)4-10-21(19)32)18-12-14(25(27,28)29)3-9-20(18)30-24(23)33/h3-10,12-13,31-32H,2,11H2,1H3,(H,30,33).
What are the key properties of N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]propane-1-sulfonamide?
N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]propane-1-sulfonamide has a molecular weight of 569.03 g/mol, XLogP of 6.88, 7 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]propane-1-sulfonamide is sourced from PubChem (CID 11192361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).