7-[2,6-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-2-(4-fluorophenyl)quinoxaline

C24H17F3N3O3S- — CID 89463061

IUPAC7-[2,6-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-2-(4-fluorophenyl)quinoxaline
SMILESO=C(c1ccc2ncc(-c3ccc(F)cc3)nc2c1)c1c(F)ccc(CCCNS(=O)[O-])c1F
InChIInChI=1S/C24H18F3N3O3S/c25-17-7-3-14(4-8-17)21-13-28-19-10-6-16(12-20(19)30-21)24(31)22-18(26)9-5-15(23(22)27)2-1-11-29-34(32)33/h3-10,12-13,29H,1-2,11H2,(H,32,33)/p-1
InChIKeyNBWCWOLSISPEEW-UHFFFAOYSA-M
MW484.48 g/mol
LogP4.26
Rot. Bonds8

About 7-[2,6-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-2-(4-fluorophenyl)quinoxaline

7-[2,6-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-2-(4-fluorophenyl)quinoxaline (PubChem CID 89463061) has the molecular formula C24H17F3N3O3S- and a molecular weight of 484.48 g/mol. Its IUPAC name is 7-[2,6-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-2-(4-fluorophenyl)quinoxaline.

Molecular Properties

Compound Name7-[2,6-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-2-(4-fluorophenyl)quinoxaline
PubChem CID89463061
Molecular FormulaC24H17F3N3O3S-
Molecular Weight484.48 g/mol
Exact Mass484.09
IUPAC Name7-[2,6-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-2-(4-fluorophenyl)quinoxaline
SMILESO=C(c1ccc2ncc(-c3ccc(F)cc3)nc2c1)c1c(F)ccc(CCCNS(=O)[O-])c1F
InChIInChI=1S/C24H18F3N3O3S/c25-17-7-3-14(4-8-17)21-13-28-19-10-6-16(12-20(19)30-21)24(31)22-18(26)9-5-15(23(22)27)2-1-11-29-34(32)33/h3-10,12-13,29H,1-2,11H2,(H,32,33)/p-1
InChIKeyNBWCWOLSISPEEW-UHFFFAOYSA-M
XLogP4.26
TPSA95.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 54.26
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

2-(4-fluorophenyl)-7-[2,3,6-trifluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxaline
CID 89421821
3-(4-chlorophenyl)-6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]quinoline
CID 90080350
2-(5-methylimidazol-1-yl)-7-[2,3,6-trifluoro-5-[3-(sulfinatoamino)propyl]benzoyl]quinoxaline
CID 89423323
6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]quinoxaline
CID 71282439
7-[2-chloro-6-fluoro-3-[3-(sulfinoamino)propyl]benzoyl]-2-methoxyquinoxaline
CID 71282344
6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]quinazoline
CID 90080154
2-cyano-7-[2,3,6-trifluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxaline
CID 89421910
6-[2-chloro-5,6-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-cyanoquinoline
CID 90080340
6-[2-chloro-5-fluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-(2-hydroxyethoxy)quinoline
CID 90080942
6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-piperazin-1-ylquinoline
CID 90080283
6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]-3-pyridin-3-ylquinoline
CID 90080654
3-cyano-6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]quinoline
CID 90080085

Frequently Asked Questions

What is the IUPAC name of 7-[2,6-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-2-(4-fluorophenyl)quinoxaline?
The IUPAC name of 7-[2,6-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-2-(4-fluorophenyl)quinoxaline (CID 89463061) is 7-[2,6-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-2-(4-fluorophenyl)quinoxaline.
What is the SMILES notation for 7-[2,6-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-2-(4-fluorophenyl)quinoxaline?
The canonical SMILES for 7-[2,6-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-2-(4-fluorophenyl)quinoxaline is O=C(c1ccc2ncc(-c3ccc(F)cc3)nc2c1)c1c(F)ccc(CCCNS(=O)[O-])c1F.
What is the InChIKey of 7-[2,6-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-2-(4-fluorophenyl)quinoxaline?
The InChIKey is NBWCWOLSISPEEW-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H18F3N3O3S/c25-17-7-3-14(4-8-17)21-13-28-19-10-6-16(12-20(19)30-21)24(31)22-18(26)9-5-15(23(22)27)2-1-11-29-34(32)33/h3-10,12-13,29H,1-2,11H2,(H,32,33)/p-1.
What are the key properties of 7-[2,6-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-2-(4-fluorophenyl)quinoxaline?
7-[2,6-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-2-(4-fluorophenyl)quinoxaline has a molecular weight of 484.48 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2,6-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-2-(4-fluorophenyl)quinoxaline is sourced from PubChem (CID 89463061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).