4-Piperidino-3-nitrophenyl sulfone

Substructure search Find similar structures

Basic information

CAS: 23746-41-0
Standard SMILES: O=[N+]([O-])c1cc(S(=O)(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)ccc1N1CCCCC1
InChIKey: SVXKYEHWQZMHLB-UHFFFAOYSA-N
Molecular formula: C22H26N4O6S
Average molar mass: 474.5 g/mol
Monoisotopic mass: 474.15730574

Names & identifiers

Preferred name: 4-Piperidino-3-nitrophenyl sulfone
IUPAC: 1-[2-nitro-4-(3-nitro-4-piperidin-1-ylphenyl)sulfonylphenyl]piperidine

Names & synonyms

4-Piperidino-3-nitrophenyl sulfone23746-41-0DTXSID90301492Bis(4-piperidino-3-nitrophenyl)sulfoneRefChem:295678DTXCID80252626SVXKYEHWQZMHLB-UHFFFAOYSA-NNSC143715Oprea1_085865MLS000561353CHEMBL1448548HMS2535G08

Show more names

AKOS000606264NSC-143715SMR000174368ST502222541,1'-[Sulfonylbis(2-nitro-4,1-phenylene)]dipiperidine1-(2-Nitro-4-([3-nitro-4-(1-piperidinyl)phenyl]sulfonyl)phenyl)piperidine #1-{2-NITRO-4-[3-NITRO-4-(PIPERIDIN-1-YL)BENZENESULFONYL]PHENYL}PIPERIDINE

Database identifiers

CAS: 23746-41-0
PubChem CID: 286033
DTXSID: DTXSID90301492
ChEMBL: CHEMBL1448548

Properties

Computed structural properties

XLogP: 4.3
Topological polar surface area: 141 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 4
Heavy atoms: 33
Formal charge: 0
Complexity: 735

Related reactions

0 records

New reaction record

No reaction records under the current filter.

Compound notes

Loading…