methyl 3-[[3-(azepan-1-ylsulfonyl)-4-chloranyl-phenyl]carbonylamino]-3-thiophen-2-yl-propanoate

Systemtic Name: methyl 3-[[3-(azepan-1-ylsulfonyl)-4-chloranyl-phenyl]carbonylamino]-3-thiophen-2-yl-propanoate Openeye Name: methyl 3-[[3-(azepan-1-ylsulfonyl)-4-chloro-benzoyl]amino]-3-(2-thienyl)propanoate CAS Name: 3-[[[3-(1-azepanylsulfonyl)-4-chlorophenyl]-oxomethyl]amino]-3-thiophen-2-ylpropanoic acid methyl ester IUPAC Name: methyl 3-[[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]amino]-3-thiophen-2-ylpropanoate Traditional Name: 3-[[3-(azepan-1-ylsulfonyl)-4-chloro-benzoyl]amino]-3-(2-thienyl)propionic acid methyl ester Formula: C21H25ClN2O5S2 MolecularWeight: 485.0166

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC(C1=CC=CS1)NC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

COC(=O)CC(C1=CC=CS1)NC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C21H25ClN2O5S2/c1-29-20(25)14-17(18-7-6-12-30-18)23-21(26)15-8-9-16(22)19(13-15)31(27,28)24-10-4-2-3-5-11-24/h6-9,12-13,17H,2-5,10-11,14H2,1H3,(H,23,26)