methyl 3-[4-[2-(butan-2-ylamino)-2-oxidanylidene-ethyl]piperazin-1-yl]sulfonyl-4-chloranyl-benzoate

Systemtic Name: methyl 3-[4-[2-(butan-2-ylamino)-2-oxidanylidene-ethyl]piperazin-1-yl]sulfonyl-4-chloranyl-benzoate Openeye Name: methyl 4-chloro-3-[4-[2-oxo-2-(sec-butylamino)ethyl]piperazin-1-yl]sulfonyl-benzoate CAS Name: 3-[[4-[2-(butan-2-ylamino)-2-oxoethyl]-1-piperazinyl]sulfonyl]-4-chlorobenzoic acid methyl ester IUPAC Name: methyl 3-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]sulfonyl-4-chlorobenzoate Traditional Name: 4-chloro-3-[4-[2-keto-2-(sec-butylamino)ethyl]piperazino]sulfonyl-benzoic acid methyl ester Formula: C18H26ClN3O5S MolecularWeight: 431.93414

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)NC(=O)CN1CCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)OC)Cl

Isomeric SMILES

CCC(C)NC(=O)CN1CCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)OC)Cl

InChI

InChI=1S/C18H26ClN3O5S/c1-4-13(2)20-17(23)12-21-7-9-22(10-8-21)28(25,26)16-11-14(18(24)27-3)5-6-15(16)19/h5-6,11,13H,4,7-10,12H2,1-3H3,(H,20,23)