6-[2-chloro-5,6-difluoro-3-[3-(sulfinoamino)propyl]benzoyl]-3-methoxyquinoline

C20H17ClF2N2O4S — CID 90080451

IUPAC6-[2-chloro-5,6-difluoro-3-[3-(sulfinoamino)propyl]benzoyl]-3-methoxyquinoline
SMILESCOc1cnc2ccc(C(=O)c3c(F)c(F)cc(CCCNS(=O)O)c3Cl)cc2c1
InChIInChI=1S/C20H17ClF2N2O4S/c1-29-14-8-13-7-12(4-5-16(13)24-10-14)20(26)17-18(21)11(9-15(22)19(17)23)3-2-6-25-30(27)28/h4-5,7-10,25H,2-3,6H2,1H3,(H,27,28)
InChIKeyZPHFIJJNMCZDKQ-UHFFFAOYSA-N
MW454.88 g/mol
LogP4.06
Rot. Bonds8

About 6-[2-chloro-5,6-difluoro-3-[3-(sulfinoamino)propyl]benzoyl]-3-methoxyquinoline

6-[2-chloro-5,6-difluoro-3-[3-(sulfinoamino)propyl]benzoyl]-3-methoxyquinoline (PubChem CID 90080451) has the molecular formula C20H17ClF2N2O4S and a molecular weight of 454.88 g/mol. Its IUPAC name is 6-[2-chloro-5,6-difluoro-3-[3-(sulfinoamino)propyl]benzoyl]-3-methoxyquinoline.

Molecular Properties

Compound Name6-[2-chloro-5,6-difluoro-3-[3-(sulfinoamino)propyl]benzoyl]-3-methoxyquinoline
PubChem CID90080451
Molecular FormulaC20H17ClF2N2O4S
Molecular Weight454.88 g/mol
Exact Mass454.06
IUPAC Name6-[2-chloro-5,6-difluoro-3-[3-(sulfinoamino)propyl]benzoyl]-3-methoxyquinoline
SMILESCOc1cnc2ccc(C(=O)c3c(F)c(F)cc(CCCNS(=O)O)c3Cl)cc2c1
InChIInChI=1S/C20H17ClF2N2O4S/c1-29-14-8-13-7-12(4-5-16(13)24-10-14)20(26)17-18(21)11(9-15(22)19(17)23)3-2-6-25-30(27)28/h4-5,7-10,25H,2-3,6H2,1H3,(H,27,28)
InChIKeyZPHFIJJNMCZDKQ-UHFFFAOYSA-N
XLogP4.06
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.88
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

6-[2-chloro-5,6-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-cyanoquinoline
CID 90080340
7-[2-chloro-6-fluoro-3-[3-(sulfinoamino)propyl]benzoyl]-2-methoxyquinoxaline
CID 71282344
6-[2,5-difluoro-3-[3-(sulfinoamino)propyl]benzoyl]-3-methylquinoline
CID 90079991
2-cyano-7-[2,3,6-trifluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxaline
CID 89421910
6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]-3-methoxyquinoline
CID 90081119
6-[2-chloro-5-fluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-(2-hydroxyethoxy)quinoline
CID 90080942
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
4-[7-[2,3-difluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxalin-2-yl]morpholine
CID 71282402
6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]quinazoline
CID 90080154
6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-piperazin-1-ylquinoline
CID 90080283

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-5,6-difluoro-3-[3-(sulfinoamino)propyl]benzoyl]-3-methoxyquinoline?
The IUPAC name of 6-[2-chloro-5,6-difluoro-3-[3-(sulfinoamino)propyl]benzoyl]-3-methoxyquinoline (CID 90080451) is 6-[2-chloro-5,6-difluoro-3-[3-(sulfinoamino)propyl]benzoyl]-3-methoxyquinoline.
What is the SMILES notation for 6-[2-chloro-5,6-difluoro-3-[3-(sulfinoamino)propyl]benzoyl]-3-methoxyquinoline?
The canonical SMILES for 6-[2-chloro-5,6-difluoro-3-[3-(sulfinoamino)propyl]benzoyl]-3-methoxyquinoline is COc1cnc2ccc(C(=O)c3c(F)c(F)cc(CCCNS(=O)O)c3Cl)cc2c1.
What is the InChIKey of 6-[2-chloro-5,6-difluoro-3-[3-(sulfinoamino)propyl]benzoyl]-3-methoxyquinoline?
The InChIKey is ZPHFIJJNMCZDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N2O4S/c1-29-14-8-13-7-12(4-5-16(13)24-10-14)20(26)17-18(21)11(9-15(22)19(17)23)3-2-6-25-30(27)28/h4-5,7-10,25H,2-3,6H2,1H3,(H,27,28).
What are the key properties of 6-[2-chloro-5,6-difluoro-3-[3-(sulfinoamino)propyl]benzoyl]-3-methoxyquinoline?
6-[2-chloro-5,6-difluoro-3-[3-(sulfinoamino)propyl]benzoyl]-3-methoxyquinoline has a molecular weight of 454.88 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-5,6-difluoro-3-[3-(sulfinoamino)propyl]benzoyl]-3-methoxyquinoline is sourced from PubChem (CID 90080451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).