6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]-3-methoxyquinoline

C20H18FN2O4S- — CID 90081119

IUPAC6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]-3-methoxyquinoline
SMILESCOc1cnc2ccc(C(=O)c3cc(F)cc(CCCNS(=O)[O-])c3)cc2c1
InChIInChI=1S/C20H19FN2O4S/c1-27-18-11-15-9-14(4-5-19(15)22-12-18)20(24)16-7-13(8-17(21)10-16)3-2-6-23-28(25)26/h4-5,7-12,23H,2-3,6H2,1H3,(H,25,26)/p-1
InChIKeyVBRKZYPGVQUMDP-UHFFFAOYSA-M
MW401.44 g/mol
LogP2.93
Rot. Bonds8

About 6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]-3-methoxyquinoline

6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]-3-methoxyquinoline (PubChem CID 90081119) has the molecular formula C20H18FN2O4S- and a molecular weight of 401.44 g/mol. Its IUPAC name is 6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]-3-methoxyquinoline.

Molecular Properties

Compound Name6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]-3-methoxyquinoline
PubChem CID90081119
Molecular FormulaC20H18FN2O4S-
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]-3-methoxyquinoline
SMILESCOc1cnc2ccc(C(=O)c3cc(F)cc(CCCNS(=O)[O-])c3)cc2c1
InChIInChI=1S/C20H19FN2O4S/c1-27-18-11-15-9-14(4-5-19(15)22-12-18)20(24)16-7-13(8-17(21)10-16)3-2-6-23-28(25)26/h4-5,7-12,23H,2-3,6H2,1H3,(H,25,26)/p-1
InChIKeyVBRKZYPGVQUMDP-UHFFFAOYSA-M
XLogP2.93
TPSA91.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]-3-methoxyquinoline?
The IUPAC name of 6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]-3-methoxyquinoline (CID 90081119) is 6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]-3-methoxyquinoline.
What is the SMILES notation for 6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]-3-methoxyquinoline?
The canonical SMILES for 6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]-3-methoxyquinoline is COc1cnc2ccc(C(=O)c3cc(F)cc(CCCNS(=O)[O-])c3)cc2c1.
What is the InChIKey of 6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]-3-methoxyquinoline?
The InChIKey is VBRKZYPGVQUMDP-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19FN2O4S/c1-27-18-11-15-9-14(4-5-19(15)22-12-18)20(24)16-7-13(8-17(21)10-16)3-2-6-23-28(25)26/h4-5,7-12,23H,2-3,6H2,1H3,(H,25,26)/p-1.
What are the key properties of 6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]-3-methoxyquinoline?
6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]-3-methoxyquinoline has a molecular weight of 401.44 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]-3-methoxyquinoline is sourced from PubChem (CID 90081119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).