7-methyl-2,3-dioxo-N-[4-(trifluoromethylsulfanyl)phenyl]-1,4-dihydroquinoxaline-6-sulfonamide

C16H12F3N3O4S2 — CID 167306382

IUPAC7-methyl-2,3-dioxo-N-[4-(trifluoromethylsulfanyl)phenyl]-1,4-dihydroquinoxaline-6-sulfonamide
SMILESCc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C16H12F3N3O4S2/c1-8-6-11-12(21-15(24)14(23)20-11)7-13(8)28(25,26)22-9-2-4-10(5-3-9)27-16(17,18)19/h2-7,22H,1H3,(H,20,23)(H,21,24)
InChIKeyLFDNDJZZMQINHS-UHFFFAOYSA-N
MW431.42 g/mol
LogP2.94
Rot. Bonds4

About 7-methyl-2,3-dioxo-N-[4-(trifluoromethylsulfanyl)phenyl]-1,4-dihydroquinoxaline-6-sulfonamide

7-methyl-2,3-dioxo-N-[4-(trifluoromethylsulfanyl)phenyl]-1,4-dihydroquinoxaline-6-sulfonamide (PubChem CID 167306382) has the molecular formula C16H12F3N3O4S2 and a molecular weight of 431.42 g/mol. Its IUPAC name is 7-methyl-2,3-dioxo-N-[4-(trifluoromethylsulfanyl)phenyl]-1,4-dihydroquinoxaline-6-sulfonamide.

Molecular Properties

Compound Name7-methyl-2,3-dioxo-N-[4-(trifluoromethylsulfanyl)phenyl]-1,4-dihydroquinoxaline-6-sulfonamide
PubChem CID167306382
Molecular FormulaC16H12F3N3O4S2
Molecular Weight431.42 g/mol
Exact Mass431.02
IUPAC Name7-methyl-2,3-dioxo-N-[4-(trifluoromethylsulfanyl)phenyl]-1,4-dihydroquinoxaline-6-sulfonamide
SMILESCc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C16H12F3N3O4S2/c1-8-6-11-12(21-15(24)14(23)20-11)7-13(8)28(25,26)22-9-2-4-10(5-3-9)27-16(17,18)19/h2-7,22H,1H3,(H,20,23)(H,21,24)
InChIKeyLFDNDJZZMQINHS-UHFFFAOYSA-N
XLogP2.94
TPSA111.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

7-methyl-N-(4-methylphenyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 20914020
N-[4-[(7-methyl-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]phenyl]acetamide
CID 46276494
N-[4-(2-chlorophenyl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 172503383
N-(3,5-dimethoxyphenyl)-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 20913967
N-[3-chloro-4-(2-fluoro-4-methylsulfonylphenyl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 176883710
N-(4-chloro-2-fluorophenyl)-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 20914014
N-(5-chloro-2-methylphenyl)-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 20913963
N-(3,5-dimethyl-4-thiophen-2-ylphenyl)-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 167306341
N-(3-chloro-4-thiophen-3-ylphenyl)-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 166464278
N-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 167306384
N-(2-chloro-4-methylphenyl)-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 20913993
N-[3,5-dimethyl-4-(2-methylpyrazol-3-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 167306446

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2,3-dioxo-N-[4-(trifluoromethylsulfanyl)phenyl]-1,4-dihydroquinoxaline-6-sulfonamide?
The IUPAC name of 7-methyl-2,3-dioxo-N-[4-(trifluoromethylsulfanyl)phenyl]-1,4-dihydroquinoxaline-6-sulfonamide (CID 167306382) is 7-methyl-2,3-dioxo-N-[4-(trifluoromethylsulfanyl)phenyl]-1,4-dihydroquinoxaline-6-sulfonamide.
What is the SMILES notation for 7-methyl-2,3-dioxo-N-[4-(trifluoromethylsulfanyl)phenyl]-1,4-dihydroquinoxaline-6-sulfonamide?
The canonical SMILES for 7-methyl-2,3-dioxo-N-[4-(trifluoromethylsulfanyl)phenyl]-1,4-dihydroquinoxaline-6-sulfonamide is Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)Nc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 7-methyl-2,3-dioxo-N-[4-(trifluoromethylsulfanyl)phenyl]-1,4-dihydroquinoxaline-6-sulfonamide?
The InChIKey is LFDNDJZZMQINHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O4S2/c1-8-6-11-12(21-15(24)14(23)20-11)7-13(8)28(25,26)22-9-2-4-10(5-3-9)27-16(17,18)19/h2-7,22H,1H3,(H,20,23)(H,21,24).
What are the key properties of 7-methyl-2,3-dioxo-N-[4-(trifluoromethylsulfanyl)phenyl]-1,4-dihydroquinoxaline-6-sulfonamide?
7-methyl-2,3-dioxo-N-[4-(trifluoromethylsulfanyl)phenyl]-1,4-dihydroquinoxaline-6-sulfonamide has a molecular weight of 431.42 g/mol, XLogP of 2.94, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2,3-dioxo-N-[4-(trifluoromethylsulfanyl)phenyl]-1,4-dihydroquinoxaline-6-sulfonamide is sourced from PubChem (CID 167306382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).