Ethyl 1-[4-[(4-bromophenyl)sulfonyl]-3-nitrobenzoyl]-3-piperidinecarboxylate

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Basic information

CAS: 440343-73-7
Standard SMILES: CCOC(=O)C1CCCN(C(=O)c2ccc(S(=O)(=O)c3ccc(Br)cc3)c([N+](=O)[O-])c2)C1
InChIKey: AMYCBMPHQHHMCA-UHFFFAOYSA-N
Molecular formula: C21H21BrN2O7S
Average molar mass: 525.4 g/mol
Monoisotopic mass: 524.02528

Names & identifiers

Preferred name: Ethyl 1-[4-[(4-bromophenyl)sulfonyl]-3-nitrobenzoyl]-3-piperidinecarboxylate
IUPAC: ethyl 1-[4-(4-bromophenyl)sulfonyl-3-nitrobenzoyl]piperidine-3-carboxylate

Names & synonyms

Oprea1_540796Ethyl 1-[4-(4-bromobenzene-1-sulfonyl)-3-nitrobenzoyl]piperidine-3-carboxylateDTXSID301141733AKOS002117847AKOS021626831440343-73-7SR-01000576479SR-01000576479-1Ethyl 1-[4-[(4-bromophenyl)sulfonyl]-3-nitrobenzoyl]-3-piperidinecarboxylate

Database identifiers

CAS: 440343-73-7
PubChem CID: 23910862
DTXSID: DTXSID301141733

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 135 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 7
Rotatable bonds: 6
Heavy atoms: 32
Formal charge: 0
Complexity: 802

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Compound notes

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