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259808-63-4 | 1-Piperazinecarboxylic acid, 4-[(4-bromophenyl)sulfonyl]-, 1,1-dimethylethyl ester
CAS No: 259808-63-4 Catalog No: AG002RAP MDL No:MFCD09746327
Product Description
Catalog Number:
AG002RAP
Chemical Name:
1-Piperazinecarboxylic acid, 4-[(4-bromophenyl)sulfonyl]-, 1,1-dimethylethyl ester
CAS Number:
259808-63-4
Molecular Formula:
C15H21BrN2O4S
Molecular Weight:
405.3072
MDL Number:
MFCD09746327
IUPAC Name:
tert-butyl 4-(4-bromophenyl)sulfonylpiperazine-1-carboxylate
InChI:
InChI=1S/C15H21BrN2O4S/c1-15(2,3)22-14(19)17-8-10-18(11-9-17)23(20,21)13-6-4-12(16)5-7-13/h4-7H,8-11H2,1-3H3
InChI Key:
AQKVPXFKSGCQHL-UHFFFAOYSA-N
SMILES:
O=C(N1CCN(CC1)S(=O)(=O)c1ccc(cc1)Br)OC(C)(C)C
Properties
Complexity:
511
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
404.041g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
405.307g/mol
Monoisotopic Mass:
404.041g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
75.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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