[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxidanylidene-ethyl]azanium

Systemtic Name: [3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxidanylidene-ethyl]azanium Openeye Name: [3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-[2-[(3S)-3-methyl-1-piperidyl]-2-oxo-ethyl]ammonium CAS Name: [3-(1-azepanylsulfonyl)-4-methylphenyl]-[2-[(3S)-3-methyl-1-piperidinyl]-2-oxoethyl]ammonium IUPAC Name: [3-(azepan-1-ylsulfonyl)-4-methylphenyl]-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]azanium Traditional Name: [3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-[2-keto-2-[(3S)-3-methylpiperidino]ethyl]ammonium Formula: C21H34N3O3S+ MolecularWeight: 408.57796

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCN(C1)C(=O)C[NH2+]C2=CC(=C(C=C2)C)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

C[C@H]1CCCN(C1)C(=O)C[NH2+]C2=CC(=C(C=C2)C)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C21H33N3O3S/c1-17-8-7-11-23(16-17)21(25)15-22-19-10-9-18(2)20(14-19)28(26,27)24-12-5-3-4-6-13-24/h9-10,14,17,22H,3-8,11-13,15-16H2,1-2H3/p+1/t17-/m0/s1