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

C24H19FN3O3S- — CID 90080654

IUPAC6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]-3-pyridin-3-ylquinoline
SMILESO=C(c1cc(F)cc(CCCNS(=O)[O-])c1)c1ccc2ncc(-c3cccnc3)cc2c1
InChIInChI=1S/C24H20FN3O3S/c25-22-10-16(3-1-8-28-32(30)31)9-20(13-22)24(29)17-5-6-23-19(11-17)12-21(15-27-23)18-4-2-7-26-14-18/h2,4-7,9-15,28H,1,3,8H2,(H,30,31)/p-1
InChIKeyHWSVZVLTAGXUET-UHFFFAOYSA-M
MW448.50 g/mol
LogP3.98
Rot. Bonds8

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

6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]-3-pyridin-3-ylquinoline (PubChem CID 90080654) has the molecular formula C24H19FN3O3S- and a molecular weight of 448.50 g/mol. Its IUPAC name is 6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]-3-pyridin-3-ylquinoline.

Molecular Properties

Compound Name6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]-3-pyridin-3-ylquinoline
PubChem CID90080654
Molecular FormulaC24H19FN3O3S-
Molecular Weight448.50 g/mol
Exact Mass448.11
IUPAC Name6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]-3-pyridin-3-ylquinoline
SMILESO=C(c1cc(F)cc(CCCNS(=O)[O-])c1)c1ccc2ncc(-c3cccnc3)cc2c1
InChIInChI=1S/C24H20FN3O3S/c25-22-10-16(3-1-8-28-32(30)31)9-20(13-22)24(29)17-5-6-23-19(11-17)12-21(15-27-23)18-4-2-7-26-14-18/h2,4-7,9-15,28H,1,3,8H2,(H,30,31)/p-1
InChIKeyHWSVZVLTAGXUET-UHFFFAOYSA-M
XLogP3.98
TPSA95.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.98
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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Related Compounds

3-cyano-6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]quinoline
CID 90080085
6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]-3-methoxyquinoline
CID 90081119
6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]quinoxaline
CID 71282439
3-(4-chlorophenyl)-6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]quinoline
CID 90080350
6-[2-chloro-5-fluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-(2-hydroxyethoxy)quinoline
CID 90080942
1-[2,5-difluoro-3-(3-pyridin-3-ylquinoline-6-carbonyl)phenyl]-3-(3-fluorophenyl)urea
CID 90080643
6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-piperazin-1-ylquinoline
CID 90080283
7-[2,6-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-2-(4-fluorophenyl)quinoxaline
CID 89463061
6-[2-chloro-5,6-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-cyanoquinoline
CID 90080340
(5-fluoro-3-pyridinyl)-quinolin-6-ylmethanone
CID 55180884
6-[2,5-difluoro-3-[3-(sulfinoamino)propyl]benzoyl]-3-methylquinoline
CID 90079991
pyridin-3-yl(quinolin-6-yl)methanone
CID 63097549

Frequently Asked Questions

What is the IUPAC name of 6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]-3-pyridin-3-ylquinoline?
The IUPAC name of 6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]-3-pyridin-3-ylquinoline (CID 90080654) is 6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]-3-pyridin-3-ylquinoline.
What is the SMILES notation for 6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]-3-pyridin-3-ylquinoline?
The canonical SMILES for 6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]-3-pyridin-3-ylquinoline is O=C(c1cc(F)cc(CCCNS(=O)[O-])c1)c1ccc2ncc(-c3cccnc3)cc2c1.
What is the InChIKey of 6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]-3-pyridin-3-ylquinoline?
The InChIKey is HWSVZVLTAGXUET-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H20FN3O3S/c25-22-10-16(3-1-8-28-32(30)31)9-20(13-22)24(29)17-5-6-23-19(11-17)12-21(15-27-23)18-4-2-7-26-14-18/h2,4-7,9-15,28H,1,3,8H2,(H,30,31)/p-1.
What are the key properties of 6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]-3-pyridin-3-ylquinoline?
6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]-3-pyridin-3-ylquinoline has a molecular weight of 448.50 g/mol, XLogP of 3.98, 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-pyridin-3-ylquinoline is sourced from PubChem (CID 90080654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).