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

Systemtic Name: [4-(azepan-1-ylsulfonyl)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone Openeye Name: [4-(azepan-1-ylsulfonyl)phenyl]-[4-(3-thienylmethyl)piperazin-4-ium-1-yl]methanone CAS Name: [4-(1-azepanylsulfonyl)phenyl]-[4-(3-thiophenylmethyl)-1-piperazin-4-iumyl]methanone IUPAC Name: [4-(azepan-1-ylsulfonyl)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone Traditional Name: [4-(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=C(C=C2)C(=O)N3CC[NH+](CC3)CC4=CSC=C4

Isomeric SMILES

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

InChI

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