6,6-dimethyl-3-[(4-methylsulfonylphenyl)methyl]-5,7-dihydro-2,1-benzoxazol-4-one

C17H19NO4S — CID 122462980

IUPAC6,6-dimethyl-3-[(4-methylsulfonylphenyl)methyl]-5,7-dihydro-2,1-benzoxazol-4-one
SMILESCC1(C)CC(=O)c2c(noc2Cc2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C17H19NO4S/c1-17(2)9-13-16(14(19)10-17)15(22-18-13)8-11-4-6-12(7-5-11)23(3,20)21/h4-7H,8-10H2,1-3H3
InChIKeyZVUQZGVPALTIDP-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.82
Rot. Bonds3

About 6,6-dimethyl-3-[(4-methylsulfonylphenyl)methyl]-5,7-dihydro-2,1-benzoxazol-4-one

6,6-dimethyl-3-[(4-methylsulfonylphenyl)methyl]-5,7-dihydro-2,1-benzoxazol-4-one (PubChem CID 122462980) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 6,6-dimethyl-3-[(4-methylsulfonylphenyl)methyl]-5,7-dihydro-2,1-benzoxazol-4-one.

Molecular Properties

Compound Name6,6-dimethyl-3-[(4-methylsulfonylphenyl)methyl]-5,7-dihydro-2,1-benzoxazol-4-one
PubChem CID122462980
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name6,6-dimethyl-3-[(4-methylsulfonylphenyl)methyl]-5,7-dihydro-2,1-benzoxazol-4-one
SMILESCC1(C)CC(=O)c2c(noc2Cc2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C17H19NO4S/c1-17(2)9-13-16(14(19)10-17)15(22-18-13)8-11-4-6-12(7-5-11)23(3,20)21/h4-7H,8-10H2,1-3H3
InChIKeyZVUQZGVPALTIDP-UHFFFAOYSA-N
XLogP2.82
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6,6-dimethyl-3-[(4-methylsulfonylphenyl)methyl]-5,7-dihydro-2,1-benzoxazol-4-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-[(4-methylsulfonylphenyl)methyl]-5,7-dihydro-2,1-benzoxazol-4-one?
The IUPAC name of 6,6-dimethyl-3-[(4-methylsulfonylphenyl)methyl]-5,7-dihydro-2,1-benzoxazol-4-one (CID 122462980) is 6,6-dimethyl-3-[(4-methylsulfonylphenyl)methyl]-5,7-dihydro-2,1-benzoxazol-4-one.
What is the SMILES notation for 6,6-dimethyl-3-[(4-methylsulfonylphenyl)methyl]-5,7-dihydro-2,1-benzoxazol-4-one?
The canonical SMILES for 6,6-dimethyl-3-[(4-methylsulfonylphenyl)methyl]-5,7-dihydro-2,1-benzoxazol-4-one is CC1(C)CC(=O)c2c(noc2Cc2ccc(S(C)(=O)=O)cc2)C1.
What is the InChIKey of 6,6-dimethyl-3-[(4-methylsulfonylphenyl)methyl]-5,7-dihydro-2,1-benzoxazol-4-one?
The InChIKey is ZVUQZGVPALTIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-17(2)9-13-16(14(19)10-17)15(22-18-13)8-11-4-6-12(7-5-11)23(3,20)21/h4-7H,8-10H2,1-3H3.
What are the key properties of 6,6-dimethyl-3-[(4-methylsulfonylphenyl)methyl]-5,7-dihydro-2,1-benzoxazol-4-one?
6,6-dimethyl-3-[(4-methylsulfonylphenyl)methyl]-5,7-dihydro-2,1-benzoxazol-4-one has a molecular weight of 333.41 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-[(4-methylsulfonylphenyl)methyl]-5,7-dihydro-2,1-benzoxazol-4-one is sourced from PubChem (CID 122462980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).