4-[2,5-difluoro-4-(sulfinoamino)phenoxy]-6,7-dimethoxyquinoline

C17H14F2N2O5S — CID 155099854

IUPAC4-[2,5-difluoro-4-(sulfinoamino)phenoxy]-6,7-dimethoxyquinoline
SMILESCOc1cc2nccc(Oc3cc(F)c(NS(=O)O)cc3F)c2cc1OC
InChIInChI=1S/C17H14F2N2O5S/c1-24-16-5-9-12(8-17(16)25-2)20-4-3-14(9)26-15-7-10(18)13(6-11(15)19)21-27(22)23/h3-8,21H,1-2H3,(H,22,23)
InChIKeyJMLXKJIKETVUNB-UHFFFAOYSA-N
MW396.37 g/mol
LogP3.87
Rot. Bonds6

About 4-[2,5-difluoro-4-(sulfinoamino)phenoxy]-6,7-dimethoxyquinoline

4-[2,5-difluoro-4-(sulfinoamino)phenoxy]-6,7-dimethoxyquinoline (PubChem CID 155099854) has the molecular formula C17H14F2N2O5S and a molecular weight of 396.37 g/mol. Its IUPAC name is 4-[2,5-difluoro-4-(sulfinoamino)phenoxy]-6,7-dimethoxyquinoline.

Molecular Properties

Compound Name4-[2,5-difluoro-4-(sulfinoamino)phenoxy]-6,7-dimethoxyquinoline
PubChem CID155099854
Molecular FormulaC17H14F2N2O5S
Molecular Weight396.37 g/mol
Exact Mass396.06
IUPAC Name4-[2,5-difluoro-4-(sulfinoamino)phenoxy]-6,7-dimethoxyquinoline
SMILESCOc1cc2nccc(Oc3cc(F)c(NS(=O)O)cc3F)c2cc1OC
InChIInChI=1S/C17H14F2N2O5S/c1-24-16-5-9-12(8-17(16)25-2)20-4-3-14(9)26-15-7-10(18)13(6-11(15)19)21-27(22)23/h3-8,21H,1-2H3,(H,22,23)
InChIKeyJMLXKJIKETVUNB-UHFFFAOYSA-N
XLogP3.87
TPSA89.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,5-difluorophenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide
CID 71286110
2,5-difluoro-4-[6-methoxy-7-[2-(methylamino)ethoxy]quinolin-4-yl]oxy-N-methylaniline;2-fluoro-4-methoxypyridine-3-carbaldehyde
CID 168943045
4-(6,7-dimethoxyquinolin-4-yl)oxy-N-ethyl-3-fluoroaniline
CID 67457884
4-[4-(cyclopropylcarbamoylamino)-2,5-difluorophenoxy]-7-methoxyquinoline-6-carboxamide
CID 154625445
[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]sulfinylmethanimine
CID 166561964
N-[4-(6,7-dimethylquinolin-4-yl)oxy-2,5-difluorophenyl]-1-methylcyclopropane-1-carboxamide
CID 155382115
methane;4,6,7-trimethoxyquinoline
CID 157066291
4-(2-fluoro-4-pyrimidin-5-ylphenoxy)-6,7-dimethoxyquinoline
CID 141201268
N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]carbamothioyl]thiophene-2-carboxamide
CID 58738934
4-(4-amino-2-fluorophenoxy)-7-methoxyquinolin-6-ol
CID 67522286
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-methoxyphenyl]formamide
CID 154934012
4-(4-chloro-2-fluorophenoxy)-7-methoxyquinoline-6-carboxylic acid
CID 11268045

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-difluoro-4-(sulfinoamino)phenoxy]-6,7-dimethoxyquinoline?
The IUPAC name of 4-[2,5-difluoro-4-(sulfinoamino)phenoxy]-6,7-dimethoxyquinoline (CID 155099854) is 4-[2,5-difluoro-4-(sulfinoamino)phenoxy]-6,7-dimethoxyquinoline.
What is the SMILES notation for 4-[2,5-difluoro-4-(sulfinoamino)phenoxy]-6,7-dimethoxyquinoline?
The canonical SMILES for 4-[2,5-difluoro-4-(sulfinoamino)phenoxy]-6,7-dimethoxyquinoline is COc1cc2nccc(Oc3cc(F)c(NS(=O)O)cc3F)c2cc1OC.
What is the InChIKey of 4-[2,5-difluoro-4-(sulfinoamino)phenoxy]-6,7-dimethoxyquinoline?
The InChIKey is JMLXKJIKETVUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O5S/c1-24-16-5-9-12(8-17(16)25-2)20-4-3-14(9)26-15-7-10(18)13(6-11(15)19)21-27(22)23/h3-8,21H,1-2H3,(H,22,23).
What are the key properties of 4-[2,5-difluoro-4-(sulfinoamino)phenoxy]-6,7-dimethoxyquinoline?
4-[2,5-difluoro-4-(sulfinoamino)phenoxy]-6,7-dimethoxyquinoline has a molecular weight of 396.37 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-difluoro-4-(sulfinoamino)phenoxy]-6,7-dimethoxyquinoline is sourced from PubChem (CID 155099854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).