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Home > Nitro Compounds > 1172106-55-6
1172106-55-6 | Piperazine, 1-[4-(ethylsulfonyl)-2-nitrophenyl]-3-methyl-, hydrochloride (1:1)
CAS No: 1172106-55-6 Catalog No: AG000DX2 MDL No:MFCD08692395
Product Description
Catalog Number:
AG000DX2
Chemical Name:
Piperazine, 1-[4-(ethylsulfonyl)-2-nitrophenyl]-3-methyl-, hydrochloride (1:1)
CAS Number:
1172106-55-6
Molecular Formula:
C13H20ClN3O4S
Molecular Weight:
349.8336
MDL Number:
MFCD08692395
IUPAC Name:
1-(4-ethylsulfonyl-2-nitrophenyl)-3-methylpiperazine;hydrochloride
InChI:
InChI=1S/C13H19N3O4S.ClH/c1-3-21(19,20)11-4-5-12(13(8-11)16(17)18)15-7-6-14-10(2)9-15;/h4-5,8,10,14H,3,6-7,9H2,1-2H3;1H
InChI Key:
KJKBCBDTVOPZSD-UHFFFAOYSA-N
SMILES:
CCS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCNC(C1)C.Cl
Properties
Complexity:
471
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
349.086g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
349.83g/mol
Monoisotopic Mass:
349.086g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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