CAS 951625-05-1|Ethyl 1-[2-(methylsulfonyl)-4-nitrophenyl]-piperidine-4-carboxalate|ethyl 1-(2-methanesulfonyl-4-nitrophenyl)piperidine-4-carboxylate|ethyl 1-(2-methanesulfonyl-4-nitrophenyl)piperid...

General Information

Structure

Molecular Formula

C₁₅H₂₀N₂O₆S

Molecular Mass

356.3941

Exact Mass

356.10420737

Charge

InChI

InChI=1S/C15H20N2O6S/c1-3-23-15(18)11-6-8-16(9-7-11)13-5-4-12(17(19)20)10-14(13)24(2,21)22/h4-5,10-11H,3,6-9H2,1-2H3

InChIKey

YYJQEZKEFSITKC-UHFFFAOYSA-N

Canonic Smiles

CCOC(=O)C1CCN(CC1)c1ccc(cc1S(=O)(=O)C)[N+](=O)[O-]

Isomeric Smiles

c1(ccc(c(c1)S(=O)(=O)C)N1CCC(CC1)C(=O)OCC)[N+](=O)[O-]

Calculated Properties

JChem

Acid pKa

19.648567

H Acceptors

H Donor

LogD (pH = 5.5)

1.4373951

LogD (pH = 7.4)

1.4373951

Log P

1.4373951

Molar Refractivity

89.7145

Polarizability

34.215096

Polar Surface Area

109.5

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

Ethyl 1-[2-(methylsulfonyl)-4-nitrophenyl]-piperidine-4-carboxalate2-[4-(Ethoxycarbonyl)piperidin-1-yl]-5-nitrophenyl methyl sulphone4-[4-(Ethoxycarbonyl)piperidin-1-yl]-3-(methylsulphonyl)nitrobenzeneEthyl 1-[2-(methylsulphonyl)-4-nitrophenyl]piperidine-4-carboxylate

IUPAC Traditional name

ethyl 1-(2-methanesulfonyl-4-nitrophenyl)piperidine-4-carboxylate

IUPAC name

ethyl 1-(2-methanesulfonyl-4-nitrophenyl)piperidine-4-carboxylate

Names and Identifiers

Registration numbers

MDL Number

MFCD08704871

PubChem CID

26598041

PubChem SID

160985415