6-ethylsulfonyl-N-(4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-8-sulfonamide

C17H18N2O6S2 — CID 167344291

IUPAC6-ethylsulfonyl-N-(4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-8-sulfonamide
SMILESCCS(=O)(=O)c1cc2c(c(S(=O)(=O)Nc3ccc(C)cc3)c1)OCC(=O)N2
InChIInChI=1S/C17H18N2O6S2/c1-3-26(21,22)13-8-14-17(25-10-16(20)18-14)15(9-13)27(23,24)19-12-6-4-11(2)5-7-12/h4-9,19H,3,10H2,1-2H3,(H,18,20)
InChIKeyPFPWMVWUVVSTLM-UHFFFAOYSA-N
MW410.47 g/mol
LogP1.92
Rot. Bonds5

About 6-ethylsulfonyl-N-(4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-8-sulfonamide

6-ethylsulfonyl-N-(4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-8-sulfonamide (PubChem CID 167344291) has the molecular formula C17H18N2O6S2 and a molecular weight of 410.47 g/mol. Its IUPAC name is 6-ethylsulfonyl-N-(4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-8-sulfonamide.

Molecular Properties

Compound Name6-ethylsulfonyl-N-(4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-8-sulfonamide
PubChem CID167344291
Molecular FormulaC17H18N2O6S2
Molecular Weight410.47 g/mol
Exact Mass410.06
IUPAC Name6-ethylsulfonyl-N-(4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-8-sulfonamide
SMILESCCS(=O)(=O)c1cc2c(c(S(=O)(=O)Nc3ccc(C)cc3)c1)OCC(=O)N2
InChIInChI=1S/C17H18N2O6S2/c1-3-26(21,22)13-8-14-17(25-10-16(20)18-14)15(9-13)27(23,24)19-12-6-4-11(2)5-7-12/h4-9,19H,3,10H2,1-2H3,(H,18,20)
InChIKeyPFPWMVWUVVSTLM-UHFFFAOYSA-N
XLogP1.92
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-N-(3-oxo-4H-1,4-benzoxazin-7-yl)benzenesulfonamide
CID 110504134
7-bromo-N-(4-ethylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-9-sulfonamide
CID 167344399
N-(4-butylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 16620678
6-[(4-methylanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075325
N-(6-methyl-3-oxo-4H-1,4-benzoxazin-8-yl)propane-1-sulfonamide
CID 110729691
N-(4-methoxyphenyl)-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 22548325
4-fluoro-N-(6-methyl-3-oxo-4H-1,4-benzoxazin-8-yl)benzenesulfonamide
CID 110729696
N-ethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 15943400
6-[(4-methylphenyl)methylsulfonyl]-4H-1,4-benzoxazin-3-one
CID 158102171
4-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide
CID 110738462
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 2346974
N-(4-ethylsulfonylphenyl)-2-fluoro-5-methylbenzenesulfonamide
CID 60531678

Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfonyl-N-(4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-8-sulfonamide?
The IUPAC name of 6-ethylsulfonyl-N-(4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-8-sulfonamide (CID 167344291) is 6-ethylsulfonyl-N-(4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-8-sulfonamide.
What is the SMILES notation for 6-ethylsulfonyl-N-(4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-8-sulfonamide?
The canonical SMILES for 6-ethylsulfonyl-N-(4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-8-sulfonamide is CCS(=O)(=O)c1cc2c(c(S(=O)(=O)Nc3ccc(C)cc3)c1)OCC(=O)N2.
What is the InChIKey of 6-ethylsulfonyl-N-(4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-8-sulfonamide?
The InChIKey is PFPWMVWUVVSTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6S2/c1-3-26(21,22)13-8-14-17(25-10-16(20)18-14)15(9-13)27(23,24)19-12-6-4-11(2)5-7-12/h4-9,19H,3,10H2,1-2H3,(H,18,20).
What are the key properties of 6-ethylsulfonyl-N-(4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-8-sulfonamide?
6-ethylsulfonyl-N-(4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-8-sulfonamide has a molecular weight of 410.47 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfonyl-N-(4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-8-sulfonamide is sourced from PubChem (CID 167344291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).