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

Systemtic Name: 3-pyridin-3-ylpropyl 4-(azepan-1-ylsulfonyl)benzoate Openeye Name: 3-(3-pyridyl)propyl 4-(azepan-1-ylsulfonyl)benzoate CAS Name: 4-(1-azepanylsulfonyl)benzoic acid 3-(3-pyridinyl)propyl ester IUPAC Name: 3-pyridin-3-ylpropyl 4-(azepan-1-ylsulfonyl)benzoate Traditional Name: 4-(azepan-1-ylsulfonyl)benzoic acid 3-(3-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=C(C=C2)C(=O)OCCCC3=CN=CC=C3

Isomeric SMILES

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

InChI

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