4-(3-ethynylphenyl)sulfonyl-1-[piperidin-4-yl(pyridin-4-yl)methyl]piperazin-2-one hydrochloride

Systemtic Name: 4-(3-ethynylphenyl)sulfonyl-1-[piperidin-4-yl(pyridin-4-yl)methyl]piperazin-2-one hydrochloride Openeye Name: 4-(3-ethynylphenyl)sulfonyl-1-[4-piperidyl(4-pyridyl)methyl]piperazin-2-one hydrochloride CAS Name: 4-(3-ethynylphenyl)sulfonyl-1-[4-piperidinyl(pyridin-4-yl)methyl]-2-piperazinone hydrochloride IUPAC Name: 4-(3-ethynylphenyl)sulfonyl-1-[piperidin-4-yl(pyridin-4-yl)methyl]piperazin-2-one hydrochloride Traditional Name: 4-(3-ethynylphenyl)sulfonyl-1-[4-piperidyl(4-pyridyl)methyl]piperazin-2-one hydrochloride Formula: C23H27ClN4O3S MolecularWeight: 475.00348

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C#CC1=CC(=CC=C1)S(=O)(=O)N2CCN(C(=O)C2)C(C3CCNCC3)C4=CC=NC=C4.Cl

Isomeric SMILES

C#CC1=CC(=CC=C1)S(=O)(=O)N2CCN(C(=O)C2)C(C3CCNCC3)C4=CC=NC=C4.Cl

InChI

InChI=1S/C23H26N4O3S.ClH/c1-2-18-4-3-5-21(16-18)31(29,30)26-14-15-27(22(28)17-26)23(19-6-10-24-11-7-19)20-8-12-25-13-9-20;/h1,3-7,10-11,16,20,23,25H,8-9,12-15,17H2;1H