6-(2-methylpropylsulfonyl)-4H-1,4-benzoxazin-3-one

C12H15NO4S — CID 82355391

IUPAC6-(2-methylpropylsulfonyl)-4H-1,4-benzoxazin-3-one
SMILESCC(C)CS(=O)(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H15NO4S/c1-8(2)7-18(15,16)9-3-4-11-10(5-9)13-12(14)6-17-11/h3-5,8H,6-7H2,1-2H3,(H,13,14)
InChIKeyJOUBITPWGNZQKD-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.45
Rot. Bonds3

About 6-(2-methylpropylsulfonyl)-4H-1,4-benzoxazin-3-one

6-(2-methylpropylsulfonyl)-4H-1,4-benzoxazin-3-one (PubChem CID 82355391) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 6-(2-methylpropylsulfonyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2-methylpropylsulfonyl)-4H-1,4-benzoxazin-3-one
PubChem CID82355391
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name6-(2-methylpropylsulfonyl)-4H-1,4-benzoxazin-3-one
SMILESCC(C)CS(=O)(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H15NO4S/c1-8(2)7-18(15,16)9-3-4-11-10(5-9)13-12(14)6-17-11/h3-5,8H,6-7H2,1-2H3,(H,13,14)
InChIKeyJOUBITPWGNZQKD-UHFFFAOYSA-N
XLogP1.45
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 ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]acetonitrile
CID 116853722
6-[(4-methylphenyl)methylsulfonyl]-4H-1,4-benzoxazin-3-one
CID 158102171
N-(3-methylbutyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
CID 22551362
3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid
CID 25219619
N-ethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 15943400
N-(2-methylpropyl)-3-oxo-N-(2,2,2-trifluoroethyl)-4H-1,4-benzoxazine-6-sulfonamide
CID 51115521
N-[2-(methylamino)ethyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 62658542
N-benzyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-propan-2-ylpropanamide
CID 22551367
N-butyl-N-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 22548269
N-(2-aminobutyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 63732434
6-(2-methylpropylsulfanyl)-4H-1,4-benzoxazin-3-one
CID 82355404
3-oxo-N-[2-(4-propan-2-ylphenyl)ethyl]-4H-1,4-benzoxazine-6-sulfonamide
CID 17482231

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylpropylsulfonyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2-methylpropylsulfonyl)-4H-1,4-benzoxazin-3-one (CID 82355391) is 6-(2-methylpropylsulfonyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2-methylpropylsulfonyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2-methylpropylsulfonyl)-4H-1,4-benzoxazin-3-one is CC(C)CS(=O)(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-(2-methylpropylsulfonyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is JOUBITPWGNZQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-8(2)7-18(15,16)9-3-4-11-10(5-9)13-12(14)6-17-11/h3-5,8H,6-7H2,1-2H3,(H,13,14).
What are the key properties of 6-(2-methylpropylsulfonyl)-4H-1,4-benzoxazin-3-one?
6-(2-methylpropylsulfonyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 269.32 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylpropylsulfonyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82355391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).