6-[2-chloro-5-fluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-(2-hydroxyethoxy)quinoline

C21H19ClFN2O5S- — CID 90080942

IUPAC6-[2-chloro-5-fluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-(2-hydroxyethoxy)quinoline
SMILESO=C(c1ccc2ncc(OCCO)cc2c1)c1cc(F)cc(CCCNS(=O)[O-])c1Cl
InChIInChI=1S/C21H20ClFN2O5S/c22-20-13(2-1-5-25-31(28)29)9-16(23)11-18(20)21(27)14-3-4-19-15(8-14)10-17(12-24-19)30-7-6-26/h3-4,8-12,25-26H,1-2,5-7H2,(H,28,29)/p-1
InChIKeyJRYAITYRXBXZBZ-UHFFFAOYSA-M
MW465.91 g/mol
LogP2.95
Rot. Bonds10

About 6-[2-chloro-5-fluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-(2-hydroxyethoxy)quinoline

6-[2-chloro-5-fluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-(2-hydroxyethoxy)quinoline (PubChem CID 90080942) has the molecular formula C21H19ClFN2O5S- and a molecular weight of 465.91 g/mol. Its IUPAC name is 6-[2-chloro-5-fluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-(2-hydroxyethoxy)quinoline.

Molecular Properties

Compound Name6-[2-chloro-5-fluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-(2-hydroxyethoxy)quinoline
PubChem CID90080942
Molecular FormulaC21H19ClFN2O5S-
Molecular Weight465.91 g/mol
Exact Mass465.07
IUPAC Name6-[2-chloro-5-fluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-(2-hydroxyethoxy)quinoline
SMILESO=C(c1ccc2ncc(OCCO)cc2c1)c1cc(F)cc(CCCNS(=O)[O-])c1Cl
InChIInChI=1S/C21H20ClFN2O5S/c22-20-13(2-1-5-25-31(28)29)9-16(23)11-18(20)21(27)14-3-4-19-15(8-14)10-17(12-24-19)30-7-6-26/h3-4,8-12,25-26H,1-2,5-7H2,(H,28,29)/p-1
InChIKeyJRYAITYRXBXZBZ-UHFFFAOYSA-M
XLogP2.95
TPSA111.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.91
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-5-fluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-(2-hydroxyethoxy)quinoline?
The IUPAC name of 6-[2-chloro-5-fluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-(2-hydroxyethoxy)quinoline (CID 90080942) is 6-[2-chloro-5-fluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-(2-hydroxyethoxy)quinoline.
What is the SMILES notation for 6-[2-chloro-5-fluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-(2-hydroxyethoxy)quinoline?
The canonical SMILES for 6-[2-chloro-5-fluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-(2-hydroxyethoxy)quinoline is O=C(c1ccc2ncc(OCCO)cc2c1)c1cc(F)cc(CCCNS(=O)[O-])c1Cl.
What is the InChIKey of 6-[2-chloro-5-fluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-(2-hydroxyethoxy)quinoline?
The InChIKey is JRYAITYRXBXZBZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20ClFN2O5S/c22-20-13(2-1-5-25-31(28)29)9-16(23)11-18(20)21(27)14-3-4-19-15(8-14)10-17(12-24-19)30-7-6-26/h3-4,8-12,25-26H,1-2,5-7H2,(H,28,29)/p-1.
What are the key properties of 6-[2-chloro-5-fluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-(2-hydroxyethoxy)quinoline?
6-[2-chloro-5-fluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-(2-hydroxyethoxy)quinoline has a molecular weight of 465.91 g/mol, XLogP of 2.95, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-5-fluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-(2-hydroxyethoxy)quinoline is sourced from PubChem (CID 90080942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).