5-morpholin-4-ylsulfonyl-2-[(phenylmethyl)-propyl-amino]benzoic acid; N-(phenylmethyl)propan-1-amine

Systemtic Name: 5-morpholin-4-ylsulfonyl-2-[(phenylmethyl)-propyl-amino]benzoic acid; N-(phenylmethyl)propan-1-amine Openeye Name: N-benzylpropan-1-amine; 2-[benzyl(propyl)amino]-5-morpholinosulfonyl-benzoic acid CAS Name: 5-(4-morpholinylsulfonyl)-2-[(phenylmethyl)-propylamino]benzoic acid; N-(phenylmethyl)-1-propanamine IUPAC Name: N-benzylpropan-1-amine; 2-[benzyl(propyl)amino]-5-morpholin-4-ylsulfonylbenzoic acid Traditional Name: benzyl(propyl)amine; 2-[benzyl(propyl)amino]-5-morpholinosulfonyl-benzoic acid Formula: C31H41N3O5S MolecularWeight: 567.73934

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Descriptors Computed from Structure

Canonical SMILES:

CCCNCC1=CC=CC=C1.CCCN(CC1=CC=CC=C1)C2=C(C=C(C=C2)S(=O)(=O)N3CCOCC3)C(=O)O

Isomeric SMILES

CCCNCC1=CC=CC=C1.CCCN(CC1=CC=CC=C1)C2=C(C=C(C=C2)S(=O)(=O)N3CCOCC3)C(=O)O

InChI

InChI=1S/C21H26N2O5S.C10H15N/c1-2-10-22(16-17-6-4-3-5-7-17)20-9-8-18(15-19(20)21(24)25)29(26,27)23-11-13-28-14-12-23;1-2-8-11-9-10-6-4-3-5-7-10/h3-9,15H,2,10-14,16H2,1H3,(H,24,25);3-7,11H,2,8-9H2,1H3