[2-(2,5-dimethyl-1-propyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)-4-chloranyl-benzoate

Systemtic Name: [2-(2,5-dimethyl-1-propyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)-4-chloranyl-benzoate Openeye Name: [2-(2,5-dimethyl-1-propyl-pyrrol-3-yl)-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)-4-chloro-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-chlorobenzoic acid [2-(2,5-dimethyl-1-propyl-3-pyrrolyl)-2-oxoethyl] ester IUPAC Name: [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-chloro-benzoic acid [2-(2,5-dimethyl-1-propyl-pyrrol-3-yl)-2-keto-ethyl] ester Formula: C24H31ClN2O5S MolecularWeight: 495.03134

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C(=CC(=C1C)C(=O)COC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N3CCCCCC3)C

Isomeric SMILES

CCCN1C(=CC(=C1C)C(=O)COC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N3CCCCCC3)C

InChI

InChI=1S/C24H31ClN2O5S/c1-4-11-27-17(2)14-20(18(27)3)22(28)16-32-24(29)19-9-10-21(25)23(15-19)33(30,31)26-12-7-5-6-8-13-26/h9-10,14-15H,4-8,11-13,16H2,1-3H3