[2-(1-adamantylcarbamoylamino)-2-oxidanylidene-ethyl] 4-(4-methylphenyl)sulfanyl-3-nitro-benzoate

Systemtic Name: [2-(1-adamantylcarbamoylamino)-2-oxidanylidene-ethyl] 4-(4-methylphenyl)sulfanyl-3-nitro-benzoate Openeye Name: [2-(1-adamantylcarbamoylamino)-2-oxo-ethyl] 3-nitro-4-(p-tolylsulfanyl)benzoate CAS Name: 4-[(4-methylphenyl)thio]-3-nitrobenzoic acid [2-[[(1-adamantylamino)-oxomethyl]amino]-2-oxoethyl] ester IUPAC Name: [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 4-(4-methylphenyl)sulfanyl-3-nitrobenzoate Traditional Name: 3-nitro-4-(p-tolylthio)benzoic acid [2-(1-adamantylcarbamoylamino)-2-keto-ethyl] ester Formula: C27H29N3O6S MolecularWeight: 523.60066

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C(=O)OCC(=O)NC(=O)NC34CC5CC(C3)CC(C5)C4)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C(=O)OCC(=O)NC(=O)NC34CC5CC(C3)CC(C5)C4)[N+](=O)[O-]

InChI

InChI=1S/C27H29N3O6S/c1-16-2-5-21(6-3-16)37-23-7-4-20(11-22(23)30(34)35)25(32)36-15-24(31)28-26(33)29-27-12-17-8-18(13-27)10-19(9-17)14-27/h2-7,11,17-19H,8-10,12-15H2,1H3,(H2,28,29,31,33)