7-[2-chloro-6-fluoro-3-[3-(sulfinoamino)propyl]benzoyl]-2-methoxyquinoxaline

C19H17ClFN3O4S — CID 71282344

IUPAC7-[2-chloro-6-fluoro-3-[3-(sulfinoamino)propyl]benzoyl]-2-methoxyquinoxaline
SMILESCOc1cnc2ccc(C(=O)c3c(F)ccc(CCCNS(=O)O)c3Cl)cc2n1
InChIInChI=1S/C19H17ClFN3O4S/c1-28-16-10-22-14-7-5-12(9-15(14)24-16)19(25)17-13(21)6-4-11(18(17)20)3-2-8-23-29(26)27/h4-7,9-10,23H,2-3,8H2,1H3,(H,26,27)
InChIKeyCMFDXCBZXJQZGC-UHFFFAOYSA-N
MW437.88 g/mol
LogP3.32
Rot. Bonds8

About 7-[2-chloro-6-fluoro-3-[3-(sulfinoamino)propyl]benzoyl]-2-methoxyquinoxaline

7-[2-chloro-6-fluoro-3-[3-(sulfinoamino)propyl]benzoyl]-2-methoxyquinoxaline (PubChem CID 71282344) has the molecular formula C19H17ClFN3O4S and a molecular weight of 437.88 g/mol. Its IUPAC name is 7-[2-chloro-6-fluoro-3-[3-(sulfinoamino)propyl]benzoyl]-2-methoxyquinoxaline.

Molecular Properties

Compound Name7-[2-chloro-6-fluoro-3-[3-(sulfinoamino)propyl]benzoyl]-2-methoxyquinoxaline
PubChem CID71282344
Molecular FormulaC19H17ClFN3O4S
Molecular Weight437.88 g/mol
Exact Mass437.06
IUPAC Name7-[2-chloro-6-fluoro-3-[3-(sulfinoamino)propyl]benzoyl]-2-methoxyquinoxaline
SMILESCOc1cnc2ccc(C(=O)c3c(F)ccc(CCCNS(=O)O)c3Cl)cc2n1
InChIInChI=1S/C19H17ClFN3O4S/c1-28-16-10-22-14-7-5-12(9-15(14)24-16)19(25)17-13(21)6-4-11(18(17)20)3-2-8-23-29(26)27/h4-7,9-10,23H,2-3,8H2,1H3,(H,26,27)
InChIKeyCMFDXCBZXJQZGC-UHFFFAOYSA-N
XLogP3.32
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.88
LogP ≤ 53.32
H-Bond Donors ≤ 52
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

6-[2-chloro-5,6-difluoro-3-[3-(sulfinoamino)propyl]benzoyl]-3-methoxyquinoline
CID 90080451
2-cyano-7-[2,3,6-trifluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxaline
CID 89421910
(2-chloro-6-fluoro-3-hydroxyphenyl)-[3-(2-methoxyethoxy)quinoxalin-6-yl]methanone
CID 89478118
2-(4-fluorophenyl)-7-[2,3,6-trifluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxaline
CID 89421821
6-[2,5-difluoro-3-[3-(sulfinoamino)propyl]benzoyl]-3-methylquinoline
CID 90079991
6-[2-chloro-5,6-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-cyanoquinoline
CID 90080340
3-chloro-N-[2-fluoro-3-(3-methoxyquinoxaline-6-carbonyl)phenyl]benzamide
CID 89443756
4-[7-[2,3-difluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxalin-2-yl]morpholine
CID 71282402
ethyl 3-methoxyquinoxaline-6-carboxylate
CID 89443102
1-[4-chloro-2-fluoro-3-(3-methoxyquinoxaline-6-carbonyl)phenyl]-3-(3-fluorophenyl)urea
CID 89443389
2-(5-methylimidazol-1-yl)-7-[2,3,6-trifluoro-5-[3-(sulfinatoamino)propyl]benzoyl]quinoxaline
CID 89423323
6-[2-chloro-5-fluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-(2-hydroxyethoxy)quinoline
CID 90080942

Frequently Asked Questions

What is the IUPAC name of 7-[2-chloro-6-fluoro-3-[3-(sulfinoamino)propyl]benzoyl]-2-methoxyquinoxaline?
The IUPAC name of 7-[2-chloro-6-fluoro-3-[3-(sulfinoamino)propyl]benzoyl]-2-methoxyquinoxaline (CID 71282344) is 7-[2-chloro-6-fluoro-3-[3-(sulfinoamino)propyl]benzoyl]-2-methoxyquinoxaline.
What is the SMILES notation for 7-[2-chloro-6-fluoro-3-[3-(sulfinoamino)propyl]benzoyl]-2-methoxyquinoxaline?
The canonical SMILES for 7-[2-chloro-6-fluoro-3-[3-(sulfinoamino)propyl]benzoyl]-2-methoxyquinoxaline is COc1cnc2ccc(C(=O)c3c(F)ccc(CCCNS(=O)O)c3Cl)cc2n1.
What is the InChIKey of 7-[2-chloro-6-fluoro-3-[3-(sulfinoamino)propyl]benzoyl]-2-methoxyquinoxaline?
The InChIKey is CMFDXCBZXJQZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN3O4S/c1-28-16-10-22-14-7-5-12(9-15(14)24-16)19(25)17-13(21)6-4-11(18(17)20)3-2-8-23-29(26)27/h4-7,9-10,23H,2-3,8H2,1H3,(H,26,27).
What are the key properties of 7-[2-chloro-6-fluoro-3-[3-(sulfinoamino)propyl]benzoyl]-2-methoxyquinoxaline?
7-[2-chloro-6-fluoro-3-[3-(sulfinoamino)propyl]benzoyl]-2-methoxyquinoxaline has a molecular weight of 437.88 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-chloro-6-fluoro-3-[3-(sulfinoamino)propyl]benzoyl]-2-methoxyquinoxaline is sourced from PubChem (CID 71282344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).