[2-[(2-chloranyl-5-piperidin-1-ylsulfonyl-phenyl)amino]-2-oxidanylidene-ethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)ethanoate

Systemtic Name: [2-[(2-chloranyl-5-piperidin-1-ylsulfonyl-phenyl)amino]-2-oxidanylidene-ethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)ethanoate Openeye Name: [2-[2-chloro-5-(1-piperidylsulfonyl)anilino]-2-oxo-ethyl] 2-[2-(2-thienylsulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate CAS Name: 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetic acid [2-[2-chloro-5-(1-piperidinylsulfonyl)anilino]-2-oxoethyl] ester IUPAC Name: [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate Traditional Name: 2-[2-(2-thienylsulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid [2-(2-chloro-5-piperidinosulfonyl-anilino)-2-keto-ethyl] ester Formula: C28H30ClN3O7S3 MolecularWeight: 652.2017

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)Cl)NC(=O)COC(=O)CC3C4=CC=CC=C4CCN3S(=O)(=O)C5=CC=CS5

Isomeric SMILES

C1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)Cl)NC(=O)COC(=O)CC3C4=CC=CC=C4CCN3S(=O)(=O)C5=CC=CS5

InChI

InChI=1S/C28H30ClN3O7S3/c29-23-11-10-21(41(35,36)31-13-4-1-5-14-31)17-24(23)30-26(33)19-39-27(34)18-25-22-8-3-2-7-20(22)12-15-32(25)42(37,38)28-9-6-16-40-28/h2-3,6-11,16-17,25H,1,4-5,12-15,18-19H2,(H,30,33)