4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(ethylsulfonylamino)benzoic acid

Systemtic Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(ethylsulfonylamino)benzoic acid Openeye Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(ethylsulfonylamino)benzoic acid CAS Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-3-(ethylsulfonylamino)benzoic acid IUPAC Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(ethylsulfonylamino)benzoic acid Traditional Name: 3-(esylamino)-4-(4-piperonylpiperazino)benzoic acid Formula: C21H25N3O6S MolecularWeight: 447.5047

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Descriptors Computed from Structure

Canonical SMILES:

CCS(=O)(=O)NC1=C(C=CC(=C1)C(=O)O)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CCS(=O)(=O)NC1=C(C=CC(=C1)C(=O)O)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C21H25N3O6S/c1-2-31(27,28)22-17-12-16(21(25)26)4-5-18(17)24-9-7-23(8-10-24)13-15-3-6-19-20(11-15)30-14-29-19/h3-6,11-12,22H,2,7-10,13-14H2,1H3,(H,25,26)