1,3-benzoxazol-2-ylmethyl 3-(azepan-1-ylsulfonyl)-4-chloranyl-benzoate

Systemtic Name: 1,3-benzoxazol-2-ylmethyl 3-(azepan-1-ylsulfonyl)-4-chloranyl-benzoate Openeye Name: 1,3-benzoxazol-2-ylmethyl 3-(azepan-1-ylsulfonyl)-4-chloro-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-chlorobenzoic acid 1,3-benzoxazol-2-ylmethyl ester IUPAC Name: 1,3-benzoxazol-2-ylmethyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-chloro-benzoic acid 1,3-benzoxazol-2-ylmethyl ester Formula: C21H21ClN2O5S MolecularWeight: 448.91984

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)OCC3=NC4=CC=CC=C4O3)Cl

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)OCC3=NC4=CC=CC=C4O3)Cl

InChI

InChI=1S/C21H21ClN2O5S/c22-16-10-9-15(13-19(16)30(26,27)24-11-5-1-2-6-12-24)21(25)28-14-20-23-17-7-3-4-8-18(17)29-20/h3-4,7-10,13H,1-2,5-6,11-12,14H2