6-(azepan-1-ylsulfonyl)-7-methyl-1,4-dihydroquinoxaline-2,3-dione

C15H19N3O4S — CID 20913976

IUPAC6-(azepan-1-ylsulfonyl)-7-methyl-1,4-dihydroquinoxaline-2,3-dione
SMILESCc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C15H19N3O4S/c1-10-8-11-12(17-15(20)14(19)16-11)9-13(10)23(21,22)18-6-4-2-3-5-7-18/h8-9H,2-7H2,1H3,(H,16,19)(H,17,20)
InChIKeyNPDWSORJQBUSOD-UHFFFAOYSA-N
MW337.40 g/mol
LogP1.09
Rot. Bonds2

About 6-(azepan-1-ylsulfonyl)-7-methyl-1,4-dihydroquinoxaline-2,3-dione

6-(azepan-1-ylsulfonyl)-7-methyl-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 20913976) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is 6-(azepan-1-ylsulfonyl)-7-methyl-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6-(azepan-1-ylsulfonyl)-7-methyl-1,4-dihydroquinoxaline-2,3-dione
PubChem CID20913976
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Name6-(azepan-1-ylsulfonyl)-7-methyl-1,4-dihydroquinoxaline-2,3-dione
SMILESCc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C15H19N3O4S/c1-10-8-11-12(17-15(20)14(19)16-11)9-13(10)23(21,22)18-6-4-2-3-5-7-18/h8-9H,2-7H2,1H3,(H,16,19)(H,17,20)
InChIKeyNPDWSORJQBUSOD-UHFFFAOYSA-N
XLogP1.09
TPSA103.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(azepan-1-ylsulfonyl)-7-methyl-1,4-dihydroquinoxaline-2,3-dione with MolForge

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Related Compounds

1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidine
CID 801464
1-(5-bromo-2-methylphenyl)sulfonylazepane
CID 876435
1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperidine
CID 110757932
1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidine
CID 718928
1,4-bis[(4-bromo-2,5-dimethylphenyl)sulfonyl]-1,4-diazepane
CID 21210286
1-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidine
CID 646959
1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]azocane
CID 54929965
1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidine
CID 778428
1-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)ethanamine
CID 82026814
1,4-bis[(4-fluoro-2-methylphenyl)sulfonyl]-1,4-diazepane
CID 52559280
4-[3-(azocan-1-ylsulfonyl)-4-methylphenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 23611945
4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2057274

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-ylsulfonyl)-7-methyl-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6-(azepan-1-ylsulfonyl)-7-methyl-1,4-dihydroquinoxaline-2,3-dione (CID 20913976) is 6-(azepan-1-ylsulfonyl)-7-methyl-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6-(azepan-1-ylsulfonyl)-7-methyl-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6-(azepan-1-ylsulfonyl)-7-methyl-1,4-dihydroquinoxaline-2,3-dione is Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 6-(azepan-1-ylsulfonyl)-7-methyl-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is NPDWSORJQBUSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-10-8-11-12(17-15(20)14(19)16-11)9-13(10)23(21,22)18-6-4-2-3-5-7-18/h8-9H,2-7H2,1H3,(H,16,19)(H,17,20).
What are the key properties of 6-(azepan-1-ylsulfonyl)-7-methyl-1,4-dihydroquinoxaline-2,3-dione?
6-(azepan-1-ylsulfonyl)-7-methyl-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 337.40 g/mol, XLogP of 1.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-ylsulfonyl)-7-methyl-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 20913976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).