7-[2,6-difluoro-3-[3-(sulfinatoamino)propyl]anilino]-8-formyl-2-methoxyquinoxaline

C19H17F2N4O4S- — CID 118664927

IUPAC7-[2,6-difluoro-3-[3-(sulfinatoamino)propyl]anilino]-8-formyl-2-methoxyquinoxaline
SMILESCOc1cnc2ccc(Nc3c(F)ccc(CCCNS(=O)[O-])c3F)c(C=O)c2n1
InChIInChI=1S/C19H18F2N4O4S/c1-29-16-9-22-15-7-6-14(12(10-26)18(15)25-16)24-19-13(20)5-4-11(17(19)21)3-2-8-23-30(27)28/h4-7,9-10,23-24H,2-3,8H2,1H3,(H,27,28)/p-1
InChIKeyUAIVBQJSIOGXGF-UHFFFAOYSA-M
MW435.43 g/mol
LogP2.79
Rot. Bonds9

About 7-[2,6-difluoro-3-[3-(sulfinatoamino)propyl]anilino]-8-formyl-2-methoxyquinoxaline

7-[2,6-difluoro-3-[3-(sulfinatoamino)propyl]anilino]-8-formyl-2-methoxyquinoxaline (PubChem CID 118664927) has the molecular formula C19H17F2N4O4S- and a molecular weight of 435.43 g/mol. Its IUPAC name is 7-[2,6-difluoro-3-[3-(sulfinatoamino)propyl]anilino]-8-formyl-2-methoxyquinoxaline.

Molecular Properties

Compound Name7-[2,6-difluoro-3-[3-(sulfinatoamino)propyl]anilino]-8-formyl-2-methoxyquinoxaline
PubChem CID118664927
Molecular FormulaC19H17F2N4O4S-
Molecular Weight435.43 g/mol
Exact Mass435.09
IUPAC Name7-[2,6-difluoro-3-[3-(sulfinatoamino)propyl]anilino]-8-formyl-2-methoxyquinoxaline
SMILESCOc1cnc2ccc(Nc3c(F)ccc(CCCNS(=O)[O-])c3F)c(C=O)c2n1
InChIInChI=1S/C19H18F2N4O4S/c1-29-16-9-22-15-7-6-14(12(10-26)18(15)25-16)24-19-13(20)5-4-11(17(19)21)3-2-8-23-30(27)28/h4-7,9-10,23-24H,2-3,8H2,1H3,(H,27,28)/p-1
InChIKeyUAIVBQJSIOGXGF-UHFFFAOYSA-M
XLogP2.79
TPSA116.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[2,6-difluoro-3-(propylsulfonylamino)anilino]-3-methoxyquinoxaline-5-carboxylic acid
CID 118664959
N-[3-[(5-cyano-3-methoxyquinoxalin-6-yl)amino]-2,4-difluorophenyl]propane-1-sulfonamide
CID 135237131
2,4-difluoro-3-N-(3-methoxy-5-methylquinoxalin-6-yl)-1-N-propylsulfanylbenzene-1,3-diamine
CID 145001185
7-[2-chloro-6-fluoro-3-[3-(sulfinoamino)propyl]benzoyl]-2-methoxyquinoxaline
CID 71282344
7-[2,6-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-2-(4-fluorophenyl)quinoxaline
CID 89463061
N-[(3-methoxyquinoxalin-5-yl)methyl]formamide
CID 87510737
6-fluoro-3-methylquinoxaline-5-carbaldehyde
CID 158030897
tert-butyl N-[(2R)-2-(6-fluoro-3-methoxyquinoxalin-5-yl)-2-hydroxyethyl]carbamate
CID 67131153
6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]-3-methoxyquinoline
CID 90081119
3-(4-chlorophenyl)-6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]quinoline
CID 90080350
N-[3-(6-methoxy-1,5-naphthyridin-4-yl)propyl]acetamide
CID 68734493
2-(dimethoxymethyl)-1,3-difluoro-4-[3-(sulfinoamino)propyl]benzene
CID 118095396

Frequently Asked Questions

What is the IUPAC name of 7-[2,6-difluoro-3-[3-(sulfinatoamino)propyl]anilino]-8-formyl-2-methoxyquinoxaline?
The IUPAC name of 7-[2,6-difluoro-3-[3-(sulfinatoamino)propyl]anilino]-8-formyl-2-methoxyquinoxaline (CID 118664927) is 7-[2,6-difluoro-3-[3-(sulfinatoamino)propyl]anilino]-8-formyl-2-methoxyquinoxaline.
What is the SMILES notation for 7-[2,6-difluoro-3-[3-(sulfinatoamino)propyl]anilino]-8-formyl-2-methoxyquinoxaline?
The canonical SMILES for 7-[2,6-difluoro-3-[3-(sulfinatoamino)propyl]anilino]-8-formyl-2-methoxyquinoxaline is COc1cnc2ccc(Nc3c(F)ccc(CCCNS(=O)[O-])c3F)c(C=O)c2n1.
What is the InChIKey of 7-[2,6-difluoro-3-[3-(sulfinatoamino)propyl]anilino]-8-formyl-2-methoxyquinoxaline?
The InChIKey is UAIVBQJSIOGXGF-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H18F2N4O4S/c1-29-16-9-22-15-7-6-14(12(10-26)18(15)25-16)24-19-13(20)5-4-11(17(19)21)3-2-8-23-30(27)28/h4-7,9-10,23-24H,2-3,8H2,1H3,(H,27,28)/p-1.
What are the key properties of 7-[2,6-difluoro-3-[3-(sulfinatoamino)propyl]anilino]-8-formyl-2-methoxyquinoxaline?
7-[2,6-difluoro-3-[3-(sulfinatoamino)propyl]anilino]-8-formyl-2-methoxyquinoxaline has a molecular weight of 435.43 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2,6-difluoro-3-[3-(sulfinatoamino)propyl]anilino]-8-formyl-2-methoxyquinoxaline is sourced from PubChem (CID 118664927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).