Benzoic acid, 2,6-dichloro-3-(2-(1-pyrrolidinyl)ethoxy)-, (6-methoxy-4-(1-methylethyl)-1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)methyl ester, monohydrochloride
Basic information
- CAS
142577-24-0- Standard SMILES
COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)ccc(OCCN3CCCC3)c1Cl)C2=O.Cl- InChIKey
RYYSZNRIUNDONV-UHFFFAOYSA-N- Molecular formula
- C25H29Cl3N2O7S
- Average molar mass
- 607.9 g/mol
- Monoisotopic mass
- 606.076106
Names & identifiers
- Preferred name
- Benzoic acid, 2,6-dichloro-3-(2-(1-pyrrolidinyl)ethoxy)-, (6-methoxy-4-(1-methylethyl)-1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)methyl ester, monohydrochloride
- IUPAC
- (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-(2-pyrrolidin-1-ylethoxy)benzoate;hydrochloride
Names & synonyms
Win 64733142577-24-0Win-64733DTXSID60162092Benzoic acid, 2,6-dichloro-3-(2-(1-pyrrolidinyl)ethoxy)-, (6-methoxy-4-(1-methylethyl)-1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)methyl ester, monohydrochloride[6-Methoxy-1,1,3-trioxo-4-(propan-2-yl)-1,3-dihydro-2H-1lambda~6~,2-benzothiazol-2-yl]methyl 2,6-dichloro-3-[2-(pyrrolidin-1-yl)ethoxy]benzoate--hydrogen chloride (1/1)
Database identifiers
- CAS
142577-24-0- PubChem CID
- 178661
- DTXSID
DTXSID60162092
Properties
Computed structural properties
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 10
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 924
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