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

Systemtic Name: [3-(azepan-1-ylsulfonyl)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone Openeye Name: [3-(azepan-1-ylsulfonyl)phenyl]-[4-(3-thienylmethyl)piperazin-4-ium-1-yl]methanone CAS Name: [3-(1-azepanylsulfonyl)phenyl]-[4-(3-thiophenylmethyl)-1-piperazin-4-iumyl]methanone IUPAC Name: [3-(azepan-1-ylsulfonyl)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone Traditional Name: [3-(azepan-1-ylsulfonyl)phenyl]-[4-(3-thenyl)piperazin-4-ium-1-yl]methanone Formula: C22H30N3O3S2+ MolecularWeight: 448.6219

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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=CSC=C4

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)N3CC[NH+](CC3)CC4=CSC=C4

InChI

InChI=1S/C22H29N3O3S2/c26-22(24-13-11-23(12-14-24)17-19-8-15-29-18-19)20-6-5-7-21(16-20)30(27,28)25-9-3-1-2-4-10-25/h5-8,15-16,18H,1-4,9-14,17H2/p+1