methyl 2-[4-(3-ethylpent-1-yn-3-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoate

Systemtic Name: methyl 2-[4-(3-ethylpent-1-yn-3-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoate Openeye Name: methyl 2-[[4-(1,1-diethylprop-2-ynylcarbamoyl)-1-piperidyl]sulfonyl]benzoate CAS Name: 2-[[4-[(3-ethylpent-1-yn-3-ylamino)-oxomethyl]-1-piperidinyl]sulfonyl]benzoic acid methyl ester IUPAC Name: methyl 2-[4-(3-ethylpent-1-yn-3-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoate Traditional Name: 2-[4-(1,1-diethylprop-2-ynylcarbamoyl)piperidino]sulfonylbenzoic acid methyl ester Formula: C21H28N2O5S MolecularWeight: 420.52242

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC)(C#C)NC(=O)C1CCN(CC1)S(=O)(=O)C2=CC=CC=C2C(=O)OC

Isomeric SMILES

CCC(CC)(C#C)NC(=O)C1CCN(CC1)S(=O)(=O)C2=CC=CC=C2C(=O)OC

InChI

InChI=1S/C21H28N2O5S/c1-5-21(6-2,7-3)22-19(24)16-12-14-23(15-13-16)29(26,27)18-11-9-8-10-17(18)20(25)28-4/h1,8-11,16H,6-7,12-15H2,2-4H3,(H,22,24)