2-methyl-6-propylsulfonyl-4H-1,4-benzoxazin-3-one

C12H15NO4S — CID 82233482

IUPAC2-methyl-6-propylsulfonyl-4H-1,4-benzoxazin-3-one
SMILESCCCS(=O)(=O)c1ccc2c(c1)NC(=O)C(C)O2
InChIInChI=1S/C12H15NO4S/c1-3-6-18(15,16)9-4-5-11-10(7-9)13-12(14)8(2)17-11/h4-5,7-8H,3,6H2,1-2H3,(H,13,14)
InChIKeyQKTYPEWPJFETMM-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.59
Rot. Bonds3

About 2-methyl-6-propylsulfonyl-4H-1,4-benzoxazin-3-one

2-methyl-6-propylsulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 82233482) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-methyl-6-propylsulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-methyl-6-propylsulfonyl-4H-1,4-benzoxazin-3-one
PubChem CID82233482
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name2-methyl-6-propylsulfonyl-4H-1,4-benzoxazin-3-one
SMILESCCCS(=O)(=O)c1ccc2c(c1)NC(=O)C(C)O2
InChIInChI=1S/C12H15NO4S/c1-3-6-18(15,16)9-4-5-11-10(7-9)13-12(14)8(2)17-11/h4-5,7-8H,3,6H2,1-2H3,(H,13,14)
InChIKeyQKTYPEWPJFETMM-UHFFFAOYSA-N
XLogP1.59
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 82355229
(2R)-N-(3-methoxypropyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 51497441
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-4-propylbenzenesulfonamide
CID 8844714
(2S)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonylamino]hexanoic acid
CID 42587865
3-(4-fluorophenyl)sulfonyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
CID 9145505
(2R)-6-ethylsulfonyl-2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one
CID 7062055
(2R)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 100831048
2-methyl-3-oxo-N-(pyridin-3-ylmethyl)-4H-1,4-benzoxazine-6-sulfonamide
CID 46962904
(2S)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 100831049
6-butanoyl-2-methyl-4H-1,4-benzoxazin-3-one
CID 43162308
N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide
CID 110783688
(2S)-2-methyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-6-sulfonamide
CID 100831044

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-propylsulfonyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-methyl-6-propylsulfonyl-4H-1,4-benzoxazin-3-one (CID 82233482) is 2-methyl-6-propylsulfonyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-methyl-6-propylsulfonyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-methyl-6-propylsulfonyl-4H-1,4-benzoxazin-3-one is CCCS(=O)(=O)c1ccc2c(c1)NC(=O)C(C)O2.
What is the InChIKey of 2-methyl-6-propylsulfonyl-4H-1,4-benzoxazin-3-one?
The InChIKey is QKTYPEWPJFETMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-3-6-18(15,16)9-4-5-11-10(7-9)13-12(14)8(2)17-11/h4-5,7-8H,3,6H2,1-2H3,(H,13,14).
What are the key properties of 2-methyl-6-propylsulfonyl-4H-1,4-benzoxazin-3-one?
2-methyl-6-propylsulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 269.32 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-propylsulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82233482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).