6-[2,6-difluoro-3-(propylsulfonylamino)anilino]-3-methoxyquinoxaline-5-carboxylic acid

C19H18F2N4O5S — CID 118664959

IUPAC6-[2,6-difluoro-3-(propylsulfonylamino)anilino]-3-methoxyquinoxaline-5-carboxylic acid
SMILESCCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncc(OC)nc3c2C(=O)O)c1F
InChIInChI=1S/C19H18F2N4O5S/c1-3-8-31(28,29)25-12-5-4-10(20)17(16(12)21)23-11-6-7-13-18(15(11)19(26)27)24-14(30-2)9-22-13/h4-7,9,23,25H,3,8H2,1-2H3,(H,26,27)
InChIKeyLIPJIVPANROCMH-UHFFFAOYSA-N
MW452.44 g/mol
LogP3.51
Rot. Bonds8

About 6-[2,6-difluoro-3-(propylsulfonylamino)anilino]-3-methoxyquinoxaline-5-carboxylic acid

6-[2,6-difluoro-3-(propylsulfonylamino)anilino]-3-methoxyquinoxaline-5-carboxylic acid (PubChem CID 118664959) has the molecular formula C19H18F2N4O5S and a molecular weight of 452.44 g/mol. Its IUPAC name is 6-[2,6-difluoro-3-(propylsulfonylamino)anilino]-3-methoxyquinoxaline-5-carboxylic acid.

Molecular Properties

Compound Name6-[2,6-difluoro-3-(propylsulfonylamino)anilino]-3-methoxyquinoxaline-5-carboxylic acid
PubChem CID118664959
Molecular FormulaC19H18F2N4O5S
Molecular Weight452.44 g/mol
Exact Mass452.10
IUPAC Name6-[2,6-difluoro-3-(propylsulfonylamino)anilino]-3-methoxyquinoxaline-5-carboxylic acid
SMILESCCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncc(OC)nc3c2C(=O)O)c1F
InChIInChI=1S/C19H18F2N4O5S/c1-3-8-31(28,29)25-12-5-4-10(20)17(16(12)21)23-11-6-7-13-18(15(11)19(26)27)24-14(30-2)9-22-13/h4-7,9,23,25H,3,8H2,1-2H3,(H,26,27)
InChIKeyLIPJIVPANROCMH-UHFFFAOYSA-N
XLogP3.51
TPSA130.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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
2,6-difluoro-3-(pentylsulfonylamino)benzoic acid
CID 135240282
N-[2,4-difluoro-3-[[6-(1H-pyrazol-4-yl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide
CID 118115630
7-[2,6-difluoro-3-[3-(sulfinatoamino)propyl]anilino]-8-formyl-2-methoxyquinoxaline
CID 118664927
2,6-difluoro-N-(2-methoxypyrazolo[1,5-a]pyrimidin-6-yl)-3-(propylsulfonylamino)benzamide
CID 50997675
N-[2,4-difluoro-3-[[6-(4-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide
CID 118115453
6-fluoro-2-methoxy-3-(propylsulfonylamino)benzamide
CID 71207999
N-[2,4-difluoro-3-[[6-[6-(hydroxymethyl)-5-nitro-3-pyridinyl]quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide
CID 118137170
N-[2,4-difluoro-3-[[5-fluoro-6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide
CID 118115635
N-[3-[[6-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]quinazolin-4-yl]amino]-2,4-difluorophenyl]propane-1-sulfonamide
CID 118115644
tert-butyl N-[(2R)-2-(6-fluoro-3-methoxyquinoxalin-5-yl)-2-hydroxyethyl]carbamate
CID 67131153

Frequently Asked Questions

What is the IUPAC name of 6-[2,6-difluoro-3-(propylsulfonylamino)anilino]-3-methoxyquinoxaline-5-carboxylic acid?
The IUPAC name of 6-[2,6-difluoro-3-(propylsulfonylamino)anilino]-3-methoxyquinoxaline-5-carboxylic acid (CID 118664959) is 6-[2,6-difluoro-3-(propylsulfonylamino)anilino]-3-methoxyquinoxaline-5-carboxylic acid.
What is the SMILES notation for 6-[2,6-difluoro-3-(propylsulfonylamino)anilino]-3-methoxyquinoxaline-5-carboxylic acid?
The canonical SMILES for 6-[2,6-difluoro-3-(propylsulfonylamino)anilino]-3-methoxyquinoxaline-5-carboxylic acid is CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncc(OC)nc3c2C(=O)O)c1F.
What is the InChIKey of 6-[2,6-difluoro-3-(propylsulfonylamino)anilino]-3-methoxyquinoxaline-5-carboxylic acid?
The InChIKey is LIPJIVPANROCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4O5S/c1-3-8-31(28,29)25-12-5-4-10(20)17(16(12)21)23-11-6-7-13-18(15(11)19(26)27)24-14(30-2)9-22-13/h4-7,9,23,25H,3,8H2,1-2H3,(H,26,27).
What are the key properties of 6-[2,6-difluoro-3-(propylsulfonylamino)anilino]-3-methoxyquinoxaline-5-carboxylic acid?
6-[2,6-difluoro-3-(propylsulfonylamino)anilino]-3-methoxyquinoxaline-5-carboxylic acid has a molecular weight of 452.44 g/mol, XLogP of 3.51, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,6-difluoro-3-(propylsulfonylamino)anilino]-3-methoxyquinoxaline-5-carboxylic acid is sourced from PubChem (CID 118664959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).