[3-(azepan-1-ylsulfonyl)phenyl]-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]methanone

Systemtic Name: [3-(azepan-1-ylsulfonyl)phenyl]-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]methanone Openeye Name: [3-(azepan-1-ylsulfonyl)phenyl]-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]methanone CAS Name: [3-(1-azepanylsulfonyl)phenyl]-[4-(1,3-benzothiazol-2-ylmethyl)-1-piperazin-4-iumyl]methanone IUPAC Name: [3-(azepan-1-ylsulfonyl)phenyl]-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]methanone Traditional Name: [3-(azepan-1-ylsulfonyl)phenyl]-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]methanone Formula: C25H31N4O3S2+ MolecularWeight: 499.66864

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)N3CC[NH+](CC3)CC4=NC5=CC=CC=C5S4

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)N3CC[NH+](CC3)CC4=NC5=CC=CC=C5S4

InChI

InChI=1S/C25H30N4O3S2/c30-25(20-8-7-9-21(18-20)34(31,32)29-12-5-1-2-6-13-29)28-16-14-27(15-17-28)19-24-26-22-10-3-4-11-23(22)33-24/h3-4,7-11,18H,1-2,5-6,12-17,19H2/p+1