(2-methyl-1,3-benzothiazol-5-yl)methyl 3-(azepan-1-ylsulfonyl)-4-chloranyl-benzoate

Systemtic Name: (2-methyl-1,3-benzothiazol-5-yl)methyl 3-(azepan-1-ylsulfonyl)-4-chloranyl-benzoate Openeye Name: (2-methyl-1,3-benzothiazol-5-yl)methyl 3-(azepan-1-ylsulfonyl)-4-chloro-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-chlorobenzoic acid (2-methyl-1,3-benzothiazol-5-yl)methyl ester IUPAC Name: (2-methyl-1,3-benzothiazol-5-yl)methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-chloro-benzoic acid (2-methyl-1,3-benzothiazol-5-yl)methyl ester Formula: C22H23ClN2O4S2 MolecularWeight: 479.01202

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC2=C(S1)C=CC(=C2)COC(=O)C3=CC(=C(C=C3)Cl)S(=O)(=O)N4CCCCCC4

Isomeric SMILES

CC1=NC2=C(S1)C=CC(=C2)COC(=O)C3=CC(=C(C=C3)Cl)S(=O)(=O)N4CCCCCC4

InChI

InChI=1S/C22H23ClN2O4S2/c1-15-24-19-12-16(6-9-20(19)30-15)14-29-22(26)17-7-8-18(23)21(13-17)31(27,28)25-10-4-2-3-5-11-25/h6-9,12-13H,2-5,10-11,14H2,1H3