2-(methoxymethyl)-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]piperidine-2-sulfonic acid

C17H19F3N2O5S — CID 157347377

IUPAC2-(methoxymethyl)-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]piperidine-2-sulfonic acid
SMILESCOCC1(S(=O)(=O)O)CCCCN1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIInChI=1S/C17H19F3N2O5S/c1-27-10-16(28(24,25)26)6-2-3-7-22(16)11-4-5-14-12(8-11)13(17(18,19)20)9-15(23)21-14/h4-5,8-9H,2-3,6-7,10H2,1H3,(H,21,23)(H,24,25,26)
InChIKeyBHDAEIDXBVDBNT-UHFFFAOYSA-N
MW420.41 g/mol
LogP2.77
Rot. Bonds4

About 2-(methoxymethyl)-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]piperidine-2-sulfonic acid

2-(methoxymethyl)-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]piperidine-2-sulfonic acid (PubChem CID 157347377) has the molecular formula C17H19F3N2O5S and a molecular weight of 420.41 g/mol. Its IUPAC name is 2-(methoxymethyl)-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]piperidine-2-sulfonic acid.

Molecular Properties

Compound Name2-(methoxymethyl)-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]piperidine-2-sulfonic acid
PubChem CID157347377
Molecular FormulaC17H19F3N2O5S
Molecular Weight420.41 g/mol
Exact Mass420.10
IUPAC Name2-(methoxymethyl)-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]piperidine-2-sulfonic acid
SMILESCOCC1(S(=O)(=O)O)CCCCN1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIInChI=1S/C17H19F3N2O5S/c1-27-10-16(28(24,25)26)6-2-3-7-22(16)11-4-5-14-12(8-11)13(17(18,19)20)9-15(23)21-14/h4-5,8-9H,2-3,6-7,10H2,1H3,(H,21,23)(H,24,25,26)
InChIKeyBHDAEIDXBVDBNT-UHFFFAOYSA-N
XLogP2.77
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]piperidine-2-sulfonic acid?
The IUPAC name of 2-(methoxymethyl)-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]piperidine-2-sulfonic acid (CID 157347377) is 2-(methoxymethyl)-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]piperidine-2-sulfonic acid.
What is the SMILES notation for 2-(methoxymethyl)-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]piperidine-2-sulfonic acid?
The canonical SMILES for 2-(methoxymethyl)-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]piperidine-2-sulfonic acid is COCC1(S(=O)(=O)O)CCCCN1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1.
What is the InChIKey of 2-(methoxymethyl)-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]piperidine-2-sulfonic acid?
The InChIKey is BHDAEIDXBVDBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O5S/c1-27-10-16(28(24,25)26)6-2-3-7-22(16)11-4-5-14-12(8-11)13(17(18,19)20)9-15(23)21-14/h4-5,8-9H,2-3,6-7,10H2,1H3,(H,21,23)(H,24,25,26).
What are the key properties of 2-(methoxymethyl)-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]piperidine-2-sulfonic acid?
2-(methoxymethyl)-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]piperidine-2-sulfonic acid has a molecular weight of 420.41 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]piperidine-2-sulfonic acid is sourced from PubChem (CID 157347377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).