2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloranyl-4-[1-(3,4,5,6,7,8-hexahydro-2H-azonin-9-yl)piperidin-4-yl]oxy-phenyl]sulfamoyl]ethanoic acid

Systemtic Name: 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloranyl-4-[1-(3,4,5,6,7,8-hexahydro-2H-azonin-9-yl)piperidin-4-yl]oxy-phenyl]sulfamoyl]ethanoic acid Openeye Name: 2-[[(E)-3-(3-carbamimidoylphenyl)allyl]-[3-chloro-4-[[1-(3,4,5,6,7,8-hexahydro-2H-azonin-9-yl)-4-piperidyl]oxy]phenyl]sulfamoyl]acetic acid CAS Name: 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-[[1-(3,4,5,6,7,8-hexahydro-2H-azonin-9-yl)-4-piperidinyl]oxy]phenyl]sulfamoyl]acetic acid IUPAC Name: 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-[1-(3,4,5,6,7,8-hexahydro-2H-azonin-9-yl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetic acid Traditional Name: 2-[[(E)-3-(3-amidinophenyl)allyl]-[3-chloro-4-[[1-(3,4,5,6,7,8-hexahydro-2H-azonin-9-yl)-4-piperidyl]oxy]phenyl]sulfamoyl]acetic acid Formula: C31H40ClN5O5S MolecularWeight: 630.1978

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCC(=NCCC1)N2CCC(CC2)OC3=C(C=C(C=C3)N(CC=CC4=CC(=CC=C4)C(=N)N)S(=O)(=O)CC(=O)O)Cl

Isomeric SMILES

C1CCCC(=NCCC1)N2CCC(CC2)OC3=C(C=C(C=C3)N(C/C=C/C4=CC(=CC=C4)C(=N)N)S(=O)(=O)CC(=O)O)Cl

InChI

InChI=1S/C31H40ClN5O5S/c32-27-21-25(37(43(40,41)22-30(38)39)17-7-9-23-8-6-10-24(20-23)31(33)34)12-13-28(27)42-26-14-18-36(19-15-26)29-11-4-2-1-3-5-16-35-29/h6-10,12-13,20-21,26H,1-5,11,14-19,22H2,(H3,33,34)(H,38,39)/b9-7+,35-29?