2-azanyl-5-hex-1-ynyl-4-(4-methoxyphenyl)sulfonyl-3-methyl-6-(phenylmethyl)benzoic acid

Systemtic Name: 2-azanyl-5-hex-1-ynyl-4-(4-methoxyphenyl)sulfonyl-3-methyl-6-(phenylmethyl)benzoic acid Openeye Name: 2-amino-6-benzyl-5-hex-1-ynyl-4-(4-methoxyphenyl)sulfonyl-3-methyl-benzoic acid CAS Name: 2-amino-5-hex-1-ynyl-4-(4-methoxyphenyl)sulfonyl-3-methyl-6-(phenylmethyl)benzoic acid IUPAC Name: 2-amino-6-benzyl-5-hex-1-ynyl-4-(4-methoxyphenyl)sulfonyl-3-methylbenzoic acid Traditional Name: 2-amino-6-benzyl-5-hex-1-ynyl-4-(4-methoxyphenyl)sulfonyl-3-methyl-benzoic acid Formula: C28H29NO5S MolecularWeight: 491.59856

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC#CC1=C(C(=C(C(=C1S(=O)(=O)C2=CC=C(C=C2)OC)C)N)C(=O)O)CC3=CC=CC=C3

Isomeric SMILES

CCCCC#CC1=C(C(=C(C(=C1S(=O)(=O)C2=CC=C(C=C2)OC)C)N)C(=O)O)CC3=CC=CC=C3

InChI

InChI=1S/C28H29NO5S/c1-4-5-6-10-13-23-24(18-20-11-8-7-9-12-20)25(28(30)31)26(29)19(2)27(23)35(32,33)22-16-14-21(34-3)15-17-22/h7-9,11-12,14-17H,4-6,18,29H2,1-3H3,(H,30,31)