methyl 3-[3-[3-azanylpropyl(isoquinolin-5-ylsulfonyl)amino]propyl]benzoate

Systemtic Name: methyl 3-[3-[3-azanylpropyl(isoquinolin-5-ylsulfonyl)amino]propyl]benzoate Openeye Name: methyl 3-[3-[3-aminopropyl(5-isoquinolylsulfonyl)amino]propyl]benzoate CAS Name: 3-[3-[3-aminopropyl(5-isoquinolinylsulfonyl)amino]propyl]benzoic acid methyl ester IUPAC Name: methyl 3-[3-[3-aminopropyl(isoquinolin-5-ylsulfonyl)amino]propyl]benzoate Traditional Name: 3-[3-[3-aminopropyl(5-isoquinolylsulfonyl)amino]propyl]benzoic acid methyl ester Formula: C23H27N3O4S MolecularWeight: 441.54318

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC=C1)CCCN(CCCN)S(=O)(=O)C2=CC=CC3=C2C=CN=C3

Isomeric SMILES

COC(=O)C1=CC(=CC=C1)CCCN(CCCN)S(=O)(=O)C2=CC=CC3=C2C=CN=C3

InChI

InChI=1S/C23H27N3O4S/c1-30-23(27)19-8-2-6-18(16-19)7-4-14-26(15-5-12-24)31(28,29)22-10-3-9-20-17-25-13-11-21(20)22/h2-3,6,8-11,13,16-17H,4-5,7,12,14-15,24H2,1H3