7-methoxy-3-methyl-4-[4-(sulfinatoamino)phenoxy]quinoline

C17H15N2O4S- — CID 155099827

IUPAC7-methoxy-3-methyl-4-[4-(sulfinatoamino)phenoxy]quinoline
SMILESCOc1ccc2c(Oc3ccc(NS(=O)[O-])cc3)c(C)cnc2c1
InChIInChI=1S/C17H16N2O4S/c1-11-10-18-16-9-14(22-2)7-8-15(16)17(11)23-13-5-3-12(4-6-13)19-24(20)21/h3-10,19H,1-2H3,(H,20,21)/p-1
InChIKeyLIQKNZXAODHVCV-UHFFFAOYSA-M
MW343.38 g/mol
LogP3.55
Rot. Bonds5

About 7-methoxy-3-methyl-4-[4-(sulfinatoamino)phenoxy]quinoline

7-methoxy-3-methyl-4-[4-(sulfinatoamino)phenoxy]quinoline (PubChem CID 155099827) has the molecular formula C17H15N2O4S- and a molecular weight of 343.38 g/mol. Its IUPAC name is 7-methoxy-3-methyl-4-[4-(sulfinatoamino)phenoxy]quinoline.

Molecular Properties

Compound Name7-methoxy-3-methyl-4-[4-(sulfinatoamino)phenoxy]quinoline
PubChem CID155099827
Molecular FormulaC17H15N2O4S-
Molecular Weight343.38 g/mol
Exact Mass343.08
IUPAC Name7-methoxy-3-methyl-4-[4-(sulfinatoamino)phenoxy]quinoline
SMILESCOc1ccc2c(Oc3ccc(NS(=O)[O-])cc3)c(C)cnc2c1
InChIInChI=1S/C17H16N2O4S/c1-11-10-18-16-9-14(22-2)7-8-15(16)17(11)23-13-5-3-12(4-6-13)19-24(20)21/h3-10,19H,1-2H3,(H,20,21)/p-1
InChIKeyLIQKNZXAODHVCV-UHFFFAOYSA-M
XLogP3.55
TPSA83.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-methyl-4-[4-(sulfinatoamino)phenoxy]quinoline?
The IUPAC name of 7-methoxy-3-methyl-4-[4-(sulfinatoamino)phenoxy]quinoline (CID 155099827) is 7-methoxy-3-methyl-4-[4-(sulfinatoamino)phenoxy]quinoline.
What is the SMILES notation for 7-methoxy-3-methyl-4-[4-(sulfinatoamino)phenoxy]quinoline?
The canonical SMILES for 7-methoxy-3-methyl-4-[4-(sulfinatoamino)phenoxy]quinoline is COc1ccc2c(Oc3ccc(NS(=O)[O-])cc3)c(C)cnc2c1.
What is the InChIKey of 7-methoxy-3-methyl-4-[4-(sulfinatoamino)phenoxy]quinoline?
The InChIKey is LIQKNZXAODHVCV-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16N2O4S/c1-11-10-18-16-9-14(22-2)7-8-15(16)17(11)23-13-5-3-12(4-6-13)19-24(20)21/h3-10,19H,1-2H3,(H,20,21)/p-1.
What are the key properties of 7-methoxy-3-methyl-4-[4-(sulfinatoamino)phenoxy]quinoline?
7-methoxy-3-methyl-4-[4-(sulfinatoamino)phenoxy]quinoline has a molecular weight of 343.38 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-methyl-4-[4-(sulfinatoamino)phenoxy]quinoline is sourced from PubChem (CID 155099827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).