Primary record
DB-353171
- CAS
- 1072346-58-7
- PubChem CID
- 68738895
- SMILES
- CC1=C(SC2=C1C=C(C=C2)Cl)S(=O)(=O)N3CCCCC3COCC(=O)O
- Molecular Formula
- C17H20ClNO5S2
- Molecular Weight
- 417.936
- Exact Mass
- 417.0471
- InChI
- InChI=1S/C17H20ClNO5S2/c1-11-14-8-12(18)5-6-15(14)25-17(11)26(22,23)19-7-3-2-4-13(19)9-24-10-16(20)21/h5-6,8,13H,2-4,7,9-10H2,1H3,(H,20,21)
- InChIKey
- XTNNQQRHIIFBMC-UHFFFAOYSA-N
- LogP
- 3.5075
- TPSA
- 83.91
Names and synonyms
- DB-353171
- 4-[(2-Cyanoacetyl)amino]benzoic acid methyl ester
- ((1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-2-yl)methoxy)acetic acid
- 1072346-58-7