Basic information
- Standard SMILES
CC(NC(Nc1ccc2c(c1)OCO2)=C(C#N)S(=O)(=O)c1ccc(Cl)cc1)C(C)(C)C- InChIKey
KBNCYEVAFKWVQD-UHFFFAOYSA-N- Molecular formula
- C22H24ClN3O4S
- Average molar mass
- 462 g/mol
- Monoisotopic mass
- 461.1176051
Names & identifiers
- Preferred name
- 3-(Benzo[1,3]dioxol-5-ylamino)-2-(4-chlorophenylsulfonyl)-3-(1,2,2-trimethyl-propylamino)-2-propenenitrile
- IUPAC
- 3-(1,3-benzodioxol-5-ylamino)-2-(4-chlorophenyl)sulfonyl-3-(3,3-dimethylbutan-2-ylamino)prop-2-enenitrile
Names & synonyms
SCHEMBL7636390KBNCYEVAFKWVQD-UHFFFAOYSA-N3-(Benzo[1,3]dioxol-5-ylamino)-2-(4-chlorophenylsulfonyl)-3-(1,2,2-trimethyl-propylamino)- 2-propenenitrile3-(Benzo[1,3]dioxol-5-ylamino)-2-(4-chlorophenylsulfonyl)-3-(1,2,2-trimethyl-propylamino)-2-propenenitrile
Database identifiers
- PubChem CID
- 70150433
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 816
Related reactions
2 records
Compound notes
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