1-[[2-(2-methoxy-5-propan-2-ylsulfonyl-phenyl)pyrrol-1-yl]methyl]-2-phenyl-azepane

Systemtic Name: 1-[[2-(2-methoxy-5-propan-2-ylsulfonyl-phenyl)pyrrol-1-yl]methyl]-2-phenyl-azepane Openeye Name: 1-[[2-(5-isopropylsulfonyl-2-methoxy-phenyl)pyrrol-1-yl]methyl]-2-phenyl-azepane CAS Name: 1-[[2-(2-methoxy-5-propan-2-ylsulfonylphenyl)-1-pyrrolyl]methyl]-2-phenylazepane IUPAC Name: 1-[[2-(2-methoxy-5-propan-2-ylsulfonylphenyl)pyrrol-1-yl]methyl]-2-phenylazepane Traditional Name: 1-[[2-(5-isopropylsulfonyl-2-methoxy-phenyl)pyrrol-1-yl]methyl]-2-phenyl-azepane Formula: C27H34N2O3S MolecularWeight: 466.63546

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)S(=O)(=O)C1=CC(=C(C=C1)OC)C2=CC=CN2CN3CCCCCC3C4=CC=CC=C4

Isomeric SMILES

CC(C)S(=O)(=O)C1=CC(=C(C=C1)OC)C2=CC=CN2CN3CCCCCC3C4=CC=CC=C4

InChI

InChI=1S/C27H34N2O3S/c1-21(2)33(30,31)23-15-16-27(32-3)24(19-23)26-14-10-18-29(26)20-28-17-9-5-8-13-25(28)22-11-6-4-7-12-22/h4,6-7,10-12,14-16,18-19,21,25H,5,8-9,13,17,20H2,1-3H3