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1417793-76-0 | 1-Piperazinecarboxylic acid, 4-[[4-(bromomethyl)phenyl]sulfonyl]-3-methyl-, 1,1-dimethylethyl ester
CAS No: 1417793-76-0 Catalog No: AG001H4W MDL No:MFCD22631767
Product Description
Catalog Number:
AG001H4W
Chemical Name:
1-Piperazinecarboxylic acid, 4-[[4-(bromomethyl)phenyl]sulfonyl]-3-methyl-, 1,1-dimethylethyl ester
CAS Number:
1417793-76-0
Molecular Formula:
C17H25BrN2O4S
Molecular Weight:
433.3604
MDL Number:
MFCD22631767
IUPAC Name:
tert-butyl 4-[4-(bromomethyl)phenyl]sulfonyl-3-methylpiperazine-1-carboxylate
InChI:
InChI=1S/C17H25BrN2O4S/c1-13-12-19(16(21)24-17(2,3)4)9-10-20(13)25(22,23)15-7-5-14(11-18)6-8-15/h5-8,13H,9-12H2,1-4H3
InChI Key:
PPFVSTNSWVLDIA-UHFFFAOYSA-N
SMILES:
BrCc1ccc(cc1)S(=O)(=O)N1CCN(CC1C)C(=O)OC(C)(C)C
Properties
Complexity:
562
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
432.072g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
433.361g/mol
Monoisotopic Mass:
432.072g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
75.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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