1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one

Systemtic Name: 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one Openeye Name: 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one CAS Name: 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]-3-[4-(1-pyrrolidinylsulfonyl)phenyl]-1-propanone IUPAC Name: 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one Traditional Name: 1-[4-(4-chlorobenzyl)-1,4-diazepan-4-ium-1-yl]-3-(4-pyrrolidinosulfonylphenyl)propan-1-one Formula: C25H33ClN3O3S+ MolecularWeight: 491.06582

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)CCC(=O)N3CCC[NH+](CC3)CC4=CC=C(C=C4)Cl

Isomeric SMILES

C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)CCC(=O)N3CCC[NH+](CC3)CC4=CC=C(C=C4)Cl

InChI

InChI=1S/C25H32ClN3O3S/c26-23-9-4-22(5-10-23)20-27-14-3-15-28(19-18-27)25(30)13-8-21-6-11-24(12-7-21)33(31,32)29-16-1-2-17-29/h4-7,9-12H,1-3,8,13-20H2/p+1