[7-chloro-4-(morpholine-4-carbonyl)quinolin-2-yl] trifluoromethanesulfonate

C15H12ClF3N2O5S — CID 171492283

IUPAC[7-chloro-4-(morpholine-4-carbonyl)quinolin-2-yl] trifluoromethanesulfonate
SMILESO=C(c1cc(OS(=O)(=O)C(F)(F)F)nc2cc(Cl)ccc12)N1CCOCC1
InChIInChI=1S/C15H12ClF3N2O5S/c16-9-1-2-10-11(14(22)21-3-5-25-6-4-21)8-13(20-12(10)7-9)26-27(23,24)15(17,18)19/h1-2,7-8H,3-6H2
InChIKeyDSWRTIPDUZFKHN-UHFFFAOYSA-N
MW424.78 g/mol
LogP2.59
Rot. Bonds3

About [7-chloro-4-(morpholine-4-carbonyl)quinolin-2-yl] trifluoromethanesulfonate

[7-chloro-4-(morpholine-4-carbonyl)quinolin-2-yl] trifluoromethanesulfonate (PubChem CID 171492283) has the molecular formula C15H12ClF3N2O5S and a molecular weight of 424.78 g/mol. Its IUPAC name is [7-chloro-4-(morpholine-4-carbonyl)quinolin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[7-chloro-4-(morpholine-4-carbonyl)quinolin-2-yl] trifluoromethanesulfonate
PubChem CID171492283
Molecular FormulaC15H12ClF3N2O5S
Molecular Weight424.78 g/mol
Exact Mass424.01
IUPAC Name[7-chloro-4-(morpholine-4-carbonyl)quinolin-2-yl] trifluoromethanesulfonate
SMILESO=C(c1cc(OS(=O)(=O)C(F)(F)F)nc2cc(Cl)ccc12)N1CCOCC1
InChIInChI=1S/C15H12ClF3N2O5S/c16-9-1-2-10-11(14(22)21-3-5-25-6-4-21)8-13(20-12(10)7-9)26-27(23,24)15(17,18)19/h1-2,7-8H,3-6H2
InChIKeyDSWRTIPDUZFKHN-UHFFFAOYSA-N
XLogP2.59
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.78
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2-(trifluoromethylsulfonyloxy)quinoline-4-carboxylic acid
CID 123591424
[2-(3-chlorophenyl)quinolin-4-yl]-morpholin-4-ylmethanone
CID 1261463
[2-(4-bromophenoxy)quinolin-4-yl]-morpholin-4-ylmethanone
CID 8002841
(7-bromo-4-chloroquinolin-2-yl) trifluoromethanesulfonate
CID 166102571
(2-amino-5-chlorophenyl)-morpholin-4-ylmethanone
CID 16776415
(5-chloro-2-iodophenyl)-morpholin-4-ylmethanone
CID 39710545
7-chloro-2-(trifluoromethyl)quinoline-4-carboxylic acid
CID 71385990
3-chloro-8-(morpholine-4-carbonyl)pyrido[2,1-b]quinazolin-11-one
CID 5215714
[4-(3-chlorophenyl)piperazin-1-yl]-(2-morpholin-4-ylquinolin-4-yl)methanone
CID 6616505
(4-chloro-6-fluoroquinolin-3-yl)-morpholin-4-ylmethanone
CID 83290736
(2-aminoquinolin-4-yl)-(1,4-oxazepan-4-yl)methanone
CID 62967322
[4-[2-(5-chloro-2-pyridinyl)acetyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-yl] trifluoromethanesulfonate
CID 148558205

Frequently Asked Questions

What is the IUPAC name of [7-chloro-4-(morpholine-4-carbonyl)quinolin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [7-chloro-4-(morpholine-4-carbonyl)quinolin-2-yl] trifluoromethanesulfonate (CID 171492283) is [7-chloro-4-(morpholine-4-carbonyl)quinolin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [7-chloro-4-(morpholine-4-carbonyl)quinolin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [7-chloro-4-(morpholine-4-carbonyl)quinolin-2-yl] trifluoromethanesulfonate is O=C(c1cc(OS(=O)(=O)C(F)(F)F)nc2cc(Cl)ccc12)N1CCOCC1.
What is the InChIKey of [7-chloro-4-(morpholine-4-carbonyl)quinolin-2-yl] trifluoromethanesulfonate?
The InChIKey is DSWRTIPDUZFKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N2O5S/c16-9-1-2-10-11(14(22)21-3-5-25-6-4-21)8-13(20-12(10)7-9)26-27(23,24)15(17,18)19/h1-2,7-8H,3-6H2.
What are the key properties of [7-chloro-4-(morpholine-4-carbonyl)quinolin-2-yl] trifluoromethanesulfonate?
[7-chloro-4-(morpholine-4-carbonyl)quinolin-2-yl] trifluoromethanesulfonate has a molecular weight of 424.78 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-4-(morpholine-4-carbonyl)quinolin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 171492283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).