CAS 1000018-21-2|Piperazine-1-sulphonamide, N1-BOC N4-CBZ protected|benzyl 4-[(tert-butoxycarbonyl)aminosulfonyl]piperazine-1-carboxylate|benzyl 4-({[(tert-butoxy)carbonyl]amino}sulfonyl)piperazine-...

General Information

Structure

Molecular Formula

C₁₇H₂₅N₃O₆S

Molecular Mass

399.4619

Exact Mass

399.14640654

Charge

InChI

InChI=1S/C17H25N3O6S/c1-17(2,3)26-15(21)18-27(23,24)20-11-9-19(10-12-20)16(22)25-13-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,18,21)

InChIKey

KUDXQVYDLHKECF-UHFFFAOYSA-N

Canonic Smiles

O=C(N1CCN(CC1)S(=O)(=O)NC(=O)OC(C)(C)C)OCc1ccccc1

Isomeric Smiles

S(=O)(=O)(NC(=O)OC(C)(C)C)N1CCN(C(=O)OCc2ccccc2)CC1

Calculated Properties

JChem

Acid pKa

2.8037608

H Acceptors

H Donor

LogD (pH = 5.5)

0.59946537

LogD (pH = 7.4)

0.5928265

Log P

1.5356854

Molar Refractivity

98.1876

Polarizability

39.46631

Polar Surface Area

105.25

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

Piperazine-1-sulphonamide, N1-BOC N4-CBZ protectedBenzyl 4-{[(tert-butoxycarbonyl)amino]sulphonyl}piperazine-1-carboxylatebenzyl 4-{[(tert-butoxycarbonyl)amino]sulfonyl}tetrahydro-1(2H)-pyrazinecarboxylateBenzyl 4-{[(tert-butoxycarbonyl)amino]-sulfonyl}tetrahydro-1(2H)-pyrazinecarboxylate

IUPAC Traditional name

benzyl 4-[(tert-butoxycarbonyl)aminosulfonyl]piperazine-1-carboxylate

IUPAC name

benzyl 4-({[(tert-butoxy)carbonyl]amino}sulfonyl)piperazine-1-carboxylate

Names and Identifiers

Registration numbers

CAS Number

1000018-21-2

MDL Number

MFCD09864831

PubChem CID

42544146