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1000018-21-2 | 1-Piperazinecarboxylic acid, 4-[[[(1,1-dimethylethoxy)carbonyl]amino]sulfonyl]-, phenylmethyl ester
CAS No: 1000018-21-2 Catalog No: AG000096 MDL No:MFCD09864831
Product Description
Catalog Number:
AG000096
Chemical Name:
1-Piperazinecarboxylic acid, 4-[[[(1,1-dimethylethoxy)carbonyl]amino]sulfonyl]-, phenylmethyl ester
CAS Number:
1000018-21-2
Molecular Formula:
C17H25N3O6S
Molecular Weight:
399.4619
MDL Number:
MFCD09864831
IUPAC Name:
benzyl 4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]piperazine-1-carboxylate
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)
InChI Key:
KUDXQVYDLHKECF-UHFFFAOYSA-N
SMILES:
O=C(N1CCN(CC1)S(=O)(=O)NC(=O)OC(C)(C)C)OCc1ccccc1
Properties
Complexity:
612
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
399.146g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
399.462g/mol
Monoisotopic Mass:
399.146g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
114A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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