6-(3-fluoro-4-methylanilino)-7-methylsulfonylquinoxaline-5,8-dione

C16H12FN3O4S — CID 178179703

IUPAC6-(3-fluoro-4-methylanilino)-7-methylsulfonylquinoxaline-5,8-dione
SMILESCc1ccc(NC2=C(S(C)(=O)=O)C(=O)c3nccnc3C2=O)cc1F
InChIInChI=1S/C16H12FN3O4S/c1-8-3-4-9(7-10(8)17)20-13-14(21)11-12(19-6-5-18-11)15(22)16(13)25(2,23)24/h3-7,20H,1-2H3
InChIKeyFPCXXQYJZLRONC-UHFFFAOYSA-N
MW361.35 g/mol
LogP1.67
Rot. Bonds3

About 6-(3-fluoro-4-methylanilino)-7-methylsulfonylquinoxaline-5,8-dione

6-(3-fluoro-4-methylanilino)-7-methylsulfonylquinoxaline-5,8-dione (PubChem CID 178179703) has the molecular formula C16H12FN3O4S and a molecular weight of 361.35 g/mol. Its IUPAC name is 6-(3-fluoro-4-methylanilino)-7-methylsulfonylquinoxaline-5,8-dione.

Molecular Properties

Compound Name6-(3-fluoro-4-methylanilino)-7-methylsulfonylquinoxaline-5,8-dione
PubChem CID178179703
Molecular FormulaC16H12FN3O4S
Molecular Weight361.35 g/mol
Exact Mass361.05
IUPAC Name6-(3-fluoro-4-methylanilino)-7-methylsulfonylquinoxaline-5,8-dione
SMILESCc1ccc(NC2=C(S(C)(=O)=O)C(=O)c3nccnc3C2=O)cc1F
InChIInChI=1S/C16H12FN3O4S/c1-8-3-4-9(7-10(8)17)20-13-14(21)11-12(19-6-5-18-11)15(22)16(13)25(2,23)24/h3-7,20H,1-2H3
InChIKeyFPCXXQYJZLRONC-UHFFFAOYSA-N
XLogP1.67
TPSA106.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

N-(3-fluoro-4-methylphenyl)-1,3-thiazol-2-amine
CID 87538093
7-bromo-6-(3-fluoro-4-methylanilino)quinazoline-5,8-dione
CID 178179665
N-(3-fluoro-4-methylphenyl)-4-methylpyridin-2-amine
CID 53414490
3-fluoro-4-methyl-N-(4-methylsulfonylphenyl)benzenesulfonamide
CID 60532718
N-(3-fluoro-4-methylphenyl)-2-(methanesulfonamido)ethanesulfonamide
CID 47064903
2-chloro-5-fluoro-N-(3-fluoro-4-methylphenyl)pyrimidin-4-amine
CID 79080415
4-bromo-3-fluoro-N-(3-fluoro-4-methylphenyl)benzenesulfonamide
CID 97162019
4-N-(3-fluoro-4-methylphenyl)-6-N-methylpyrimidine-4,6-diamine
CID 80762428
N-(3-fluoro-4-methylphenyl)-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133451202
2-(ethylamino)-N-(3-fluoro-4-methylphenyl)pyridine-4-sulfonamide
CID 62143671
5-[[2-(3-fluoro-4-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol
CID 44532553
2-amino-4-(3-fluoro-4-methylanilino)-N-methylbenzenesulfonamide
CID 80642093

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-4-methylanilino)-7-methylsulfonylquinoxaline-5,8-dione?
The IUPAC name of 6-(3-fluoro-4-methylanilino)-7-methylsulfonylquinoxaline-5,8-dione (CID 178179703) is 6-(3-fluoro-4-methylanilino)-7-methylsulfonylquinoxaline-5,8-dione.
What is the SMILES notation for 6-(3-fluoro-4-methylanilino)-7-methylsulfonylquinoxaline-5,8-dione?
The canonical SMILES for 6-(3-fluoro-4-methylanilino)-7-methylsulfonylquinoxaline-5,8-dione is Cc1ccc(NC2=C(S(C)(=O)=O)C(=O)c3nccnc3C2=O)cc1F.
What is the InChIKey of 6-(3-fluoro-4-methylanilino)-7-methylsulfonylquinoxaline-5,8-dione?
The InChIKey is FPCXXQYJZLRONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O4S/c1-8-3-4-9(7-10(8)17)20-13-14(21)11-12(19-6-5-18-11)15(22)16(13)25(2,23)24/h3-7,20H,1-2H3.
What are the key properties of 6-(3-fluoro-4-methylanilino)-7-methylsulfonylquinoxaline-5,8-dione?
6-(3-fluoro-4-methylanilino)-7-methylsulfonylquinoxaline-5,8-dione has a molecular weight of 361.35 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluoro-4-methylanilino)-7-methylsulfonylquinoxaline-5,8-dione is sourced from PubChem (CID 178179703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).