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183500-93-8 | Piperazinone, 1-(3-chlorophenyl)-5-[(ethylsulfonyl)methyl]-, (S)- (9CI)
CAS No: 183500-93-8 Catalog No: AG0027MS MDL No:
Product Description
Catalog Number:
AG0027MS
Chemical Name:
Piperazinone, 1-(3-chlorophenyl)-5-[(ethylsulfonyl)methyl]-, (S)- (9CI)
CAS Number:
183500-93-8
Molecular Formula:
C13H17ClN2O3S
Molecular Weight:
316.8037
IUPAC Name:
(5S)-1-(3-chlorophenyl)-5-(ethylsulfonylmethyl)piperazin-2-one
InChI:
InChI=1S/C13H17ClN2O3S/c1-2-20(18,19)9-11-8-16(13(17)7-15-11)12-5-3-4-10(14)6-12/h3-6,11,15H,2,7-9H2,1H3/t11-/m0/s1
InChI Key:
LZJHEFCWQDKUJW-NSHDSACASA-N
SMILES:
CCS(=O)(=O)C[C@H]1NCC(=O)N(C1)c1cccc(c1)Cl
Properties
Complexity:
449
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
316.065g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
316.8g/mol
Monoisotopic Mass:
316.065g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
74.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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