6-[(4-methylphenyl)methylsulfonyl]-4H-1,4-benzoxazin-3-one

C16H15NO4S — CID 158102171

IUPAC6-[(4-methylphenyl)methylsulfonyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(CS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1
InChIInChI=1S/C16H15NO4S/c1-11-2-4-12(5-3-11)10-22(19,20)13-6-7-15-14(8-13)17-16(18)9-21-15/h2-8H,9-10H2,1H3,(H,17,18)
InChIKeySMYFLUMWWYLZRZ-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.30
Rot. Bonds3

About 6-[(4-methylphenyl)methylsulfonyl]-4H-1,4-benzoxazin-3-one

6-[(4-methylphenyl)methylsulfonyl]-4H-1,4-benzoxazin-3-one (PubChem CID 158102171) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is 6-[(4-methylphenyl)methylsulfonyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(4-methylphenyl)methylsulfonyl]-4H-1,4-benzoxazin-3-one
PubChem CID158102171
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Name6-[(4-methylphenyl)methylsulfonyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(CS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1
InChIInChI=1S/C16H15NO4S/c1-11-2-4-12(5-3-11)10-22(19,20)13-6-7-15-14(8-13)17-16(18)9-21-15/h2-8H,9-10H2,1H3,(H,17,18)
InChIKeySMYFLUMWWYLZRZ-UHFFFAOYSA-N
XLogP2.30
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[(4-methylphenyl)methylsulfonyl]-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide
CID 110738462
6-(2-methylpropylsulfonyl)-4H-1,4-benzoxazin-3-one
CID 82355391
4-methyl-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzenesulfonamide
CID 110789961
2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]acetonitrile
CID 116853722
6-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 36562634
6-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53064938
fluoromethane;6-methyl-4H-1,4-benzoxazin-3-one
CID 143760014
6-[(4-methylanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075325
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-(methylamino)ethyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 62658542
N-(2-fluoro-4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 16615807

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methylphenyl)methylsulfonyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(4-methylphenyl)methylsulfonyl]-4H-1,4-benzoxazin-3-one (CID 158102171) is 6-[(4-methylphenyl)methylsulfonyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(4-methylphenyl)methylsulfonyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(4-methylphenyl)methylsulfonyl]-4H-1,4-benzoxazin-3-one is Cc1ccc(CS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1.
What is the InChIKey of 6-[(4-methylphenyl)methylsulfonyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is SMYFLUMWWYLZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S/c1-11-2-4-12(5-3-11)10-22(19,20)13-6-7-15-14(8-13)17-16(18)9-21-15/h2-8H,9-10H2,1H3,(H,17,18).
What are the key properties of 6-[(4-methylphenyl)methylsulfonyl]-4H-1,4-benzoxazin-3-one?
6-[(4-methylphenyl)methylsulfonyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 317.37 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methylphenyl)methylsulfonyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 158102171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).