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3-[3-[2-azanylethyl(isoquinolin-5-ylsulfonyl)amino]propyl]benzoic acid

3-[3-[2-azanylethyl(isoquinolin-5-ylsulfonyl)amino]propyl]benzoic acid

Systemtic Name:3-[3-[2-azanylethyl(isoquinolin-5-ylsulfonyl)amino]propyl]benzoic acid
Openeye Name:3-[3-[2-aminoethyl(5-isoquinolylsulfonyl)amino]propyl]benzoic acid
CAS Name:3-[3-[2-aminoethyl(5-isoquinolinylsulfonyl)amino]propyl]benzoic acid
IUPAC Name:3-[3-[2-aminoethyl(isoquinolin-5-ylsulfonyl)amino]propyl]benzoic acid
Traditional Name:3-[3-[2-aminoethyl(5-isoquinolylsulfonyl)amino]propyl]benzoic acid
Formula: C21H23N3O4S
MolecularWeight: 413.49002
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Descriptors Computed from Structure

Canonical SMILES:

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


Isomeric SMILES

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


InChI

InChI=1S/C21H23N3O4S/c22-10-13-24(12-3-5-16-4-1-6-17(14-16)21(25)26)29(27,28)20-8-2-7-18-15-23-11-9-19(18)20/h1-2,4,6-9,11,14-15H,3,5,10,12-13,22H2,(H,25,26)


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