83863-65-4

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carbonitrile

2.1.2 InChI

InChI=1S/C20H22N2O2S/c1-16-8-10-19(11-9-16)25(23,24)22-13-12-20(15-21,17(2)14-22)18-6-4-3-5-7-18/h3-11,17H,12-14H2,1-2H3

2.1.3 InChI Key

XFZXKHZEHPBOOY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1CN(CCC1(C#N)C2=CC=CC=C2)S(=O)(=O)C3=CC=C(C=C3)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 83863-65-4

2. Einecs 281-130-7

3. 3-methyl-4-phenyl-1-(p-tolylsulfonyl)piperidine-4-carbonitrile

4. Dtxsid001003982

5. 3-methyl-1-(4-methylbenzene-1-sulfonyl)-4-phenylpiperidine-4-carbonitrile

6. 3-methyl-1-[(4-methylphenyl)sulfonyl]-4-phenyl-4-piperidinecarbonitrile

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₂N₂O₂S
Molecular Weight	354.5 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	69.6
Heavy Atom Count	25
Formal Charge	0
Complexity	603
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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