4-[(1,3-Benzodioxol-5-ylmethyl)amino]-2-butyl-5-phenylisothiazol-3(2H)-one 1,1-dioxide
Basic information
- Standard SMILES
CCCCN1C(=O)C(NCc2ccc3c(c2)OCO3)=C(c2ccccc2)S1(=O)=O- InChIKey
XNTPBKFDQOEPRS-UHFFFAOYSA-N- Molecular formula
- C21H22N2O5S
- Average molar mass
- 414.5 g/mol
- Monoisotopic mass
- 414.12494298
Names & identifiers
- Preferred name
- 4-[(1,3-Benzodioxol-5-ylmethyl)amino]-2-butyl-5-phenylisothiazol-3(2H)-one 1,1-dioxide
- IUPAC
- 4-(1,3-benzodioxol-5-ylmethylamino)-2-butyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-one
Names & synonyms
SCHEMBL2001526XNTPBKFDQOEPRS-UHFFFAOYSA-N4-[(1,3-Benzodioxol-5-ylmethyl)amino]-2-butyl-5-phenylisothiazol-3(2H)-one 1,1-dioxide
Database identifiers
- PubChem CID
- 11611358
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 93.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 739
Related reactions
3 records
Compound notes
Loading…