ethyl 4-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzoate

Systemtic Name: ethyl 4-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzoate Openeye Name: ethyl 4-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzoate CAS Name: 4-[[4-[6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperazinyl]sulfonyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzoate Traditional Name: 4-[4-(6-pyrrolidinopyrimidin-4-yl)piperazino]sulfonylbenzoic acid ethyl ester Formula: C21H27N5O4S MolecularWeight: 445.53518

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C3=NC=NC(=C3)N4CCCC4

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C3=NC=NC(=C3)N4CCCC4

InChI

InChI=1S/C21H27N5O4S/c1-2-30-21(27)17-5-7-18(8-6-17)31(28,29)26-13-11-25(12-14-26)20-15-19(22-16-23-20)24-9-3-4-10-24/h5-8,15-16H,2-4,9-14H2,1H3