[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxidanylidene-ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

Systemtic Name: [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxidanylidene-ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate Openeye Name: [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxo-ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate CAS Name: 4-(1-pyrrolidinylsulfonyl)benzoic acid [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate Traditional Name: 4-pyrrolidinosulfonylbenzoic acid [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-keto-ethyl] ester Formula: C21H30N2O5S MolecularWeight: 422.5383

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCC(C1C)NC(=O)COC(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCCC3

Isomeric SMILES

C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)COC(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCCC3

InChI

InChI=1S/C21H30N2O5S/c1-15-6-5-7-19(16(15)2)22-20(24)14-28-21(25)17-8-10-18(11-9-17)29(26,27)23-12-3-4-13-23/h8-11,15-16,19H,3-7,12-14H2,1-2H3,(H,22,24)/t15-,16+,19+/m0/s1