3-pyridin-4-ylpropyl 3-(azepan-1-ylsulfonyl)benzoate

Systemtic Name: 3-pyridin-4-ylpropyl 3-(azepan-1-ylsulfonyl)benzoate Openeye Name: 3-(4-pyridyl)propyl 3-(azepan-1-ylsulfonyl)benzoate CAS Name: 3-(1-azepanylsulfonyl)benzoic acid 3-pyridin-4-ylpropyl ester IUPAC Name: 3-pyridin-4-ylpropyl 3-(azepan-1-ylsulfonyl)benzoate Traditional Name: 3-(azepan-1-ylsulfonyl)benzoic acid 3-(4-pyridyl)propyl ester Formula: C21H26N2O4S MolecularWeight: 402.50714

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)OCCCC3=CC=NC=C3

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)OCCCC3=CC=NC=C3

InChI

InChI=1S/C21H26N2O4S/c24-21(27-16-6-7-18-10-12-22-13-11-18)19-8-5-9-20(17-19)28(25,26)23-14-3-1-2-4-15-23/h5,8-13,17H,1-4,6-7,14-16H2