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

C20H15FN3O3S- — CID 90080085

IUPAC3-cyano-6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]quinoline
SMILESN#Cc1cnc2ccc(C(=O)c3cc(F)cc(CCCNS(=O)[O-])c3)cc2c1
InChIInChI=1S/C20H16FN3O3S/c21-18-8-13(2-1-5-24-28(26)27)6-17(10-18)20(25)15-3-4-19-16(9-15)7-14(11-22)12-23-19/h3-4,6-10,12,24H,1-2,5H2,(H,26,27)/p-1
InChIKeyCFGMNYLBSCUKJW-UHFFFAOYSA-M
MW396.42 g/mol
LogP2.79
Rot. Bonds7

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

3-cyano-6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]quinoline (PubChem CID 90080085) has the molecular formula C20H15FN3O3S- and a molecular weight of 396.42 g/mol. Its IUPAC name is 3-cyano-6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]quinoline.

Molecular Properties

Compound Name3-cyano-6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]quinoline
PubChem CID90080085
Molecular FormulaC20H15FN3O3S-
Molecular Weight396.42 g/mol
Exact Mass396.08
IUPAC Name3-cyano-6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]quinoline
SMILESN#Cc1cnc2ccc(C(=O)c3cc(F)cc(CCCNS(=O)[O-])c3)cc2c1
InChIInChI=1S/C20H16FN3O3S/c21-18-8-13(2-1-5-24-28(26)27)6-17(10-18)20(25)15-3-4-19-16(9-15)7-14(11-22)12-23-19/h3-4,6-10,12,24H,1-2,5H2,(H,26,27)/p-1
InChIKeyCFGMNYLBSCUKJW-UHFFFAOYSA-M
XLogP2.79
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.79
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 3-cyano-6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]quinoline?
The IUPAC name of 3-cyano-6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]quinoline (CID 90080085) is 3-cyano-6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]quinoline.
What is the SMILES notation for 3-cyano-6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]quinoline?
The canonical SMILES for 3-cyano-6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]quinoline is N#Cc1cnc2ccc(C(=O)c3cc(F)cc(CCCNS(=O)[O-])c3)cc2c1.
What is the InChIKey of 3-cyano-6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]quinoline?
The InChIKey is CFGMNYLBSCUKJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H16FN3O3S/c21-18-8-13(2-1-5-24-28(26)27)6-17(10-18)20(25)15-3-4-19-16(9-15)7-14(11-22)12-23-19/h3-4,6-10,12,24H,1-2,5H2,(H,26,27)/p-1.
What are the key properties of 3-cyano-6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]quinoline?
3-cyano-6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]quinoline has a molecular weight of 396.42 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]quinoline is sourced from PubChem (CID 90080085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).