Basic information
- CAS
797013-85-5- Standard SMILES
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)C1c1cccc([N+](=O)[O-])c1- InChIKey
NTVMYRPOAQNCJG-UHFFFAOYSA-N- Molecular formula
- C29H33ClN4O8S
- Average molar mass
- 633.1 g/mol
- Monoisotopic mass
- 632.1707629
Names & identifiers
- Preferred name
- 3-(2-{4-[(3-Chlorophenyl)sulfonyl]-1-piperazinyl}ethyl) 5-ethyl 4-{3-nitrophenyl}-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate
- IUPAC
- 5-O-[2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]ethyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
- English name
- 3-(2-{4-[(3-chlorophenyl)sulfonyl]-1-piperazinyl}ethyl) 5-ethyl 4-{3-nitrophenyl}-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate
- Molecular formula
- C29H33ClN4O8S
- Molecular weight
- 633.11232
Names & synonyms
3-(2-{4-[(3-chlorophenyl)sulfonyl]-1-piperazinyl}ethyl) 5-ethyl 4-{3-nitrophenyl}-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylateAQ-405/423002235-O-[2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]ethyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Database identifiers
- CAS
797013-85-5- PubChem CID
- 5057712
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 159 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 11
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 1,220
Chemistry & industry
Suppliers1 total
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…