0PL

(3S)-3-{4-Chloro-3-[(N-methylbenzenesulfonamido) methyl]phenyl}-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)propanoic acid

Created: 2015-11-17
Last modified:  2016-04-13

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count1
Bond Count60
Aromatic Bond Count22
2D diagram of 0PL
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Chemical Component Summary

Name(3S)-3-{4-Chloro-3-[(N-methylbenzenesulfonamido) methyl]phenyl}-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)propanoic acid
Systematic Name (OpenEye OEToolkits)(3S)-3-[4-chloranyl-3-[[methyl(phenylsulfonyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid
FormulaC24 H23 Cl N4 O4 S
Molecular Weight498.982
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CN(Cc1cc(ccc1Cl)[CH](CC(O)=O)c2ccc3n(C)nnc3c2)[S](=O)(=O)c4ccccc4
SMILESOpenEye OEToolkits1.7.6Cn1c2ccc(cc2nn1)C(CC(=O)O)c3ccc(c(c3)CN(C)S(=O)(=O)c4ccccc4)Cl
Canonical SMILESCACTVS3.385 CN(Cc1cc(ccc1Cl)[C@H](CC(O)=O)c2ccc3n(C)nnc3c2)[S](=O)(=O)c4ccccc4
Canonical SMILESOpenEye OEToolkits1.7.6 Cn1c2ccc(cc2nn1)[C@@H](CC(=O)O)c3ccc(c(c3)CN(C)S(=O)(=O)c4ccccc4)Cl
InChIInChI1.03 InChI=1S/C24H23ClN4O4S/c1-28(34(32,33)19-6-4-3-5-7-19)15-18-12-16(8-10-21(18)25)20(14-24(30)31)17-9-11-23-22(13-17)26-27-29(23)2/h3-13,20H,14-15H2,1-2H3,(H,30,31)/t20-/m0/s1
InChIKeyInChI1.03 NICLDNFOUWEYPY-FQEVSTJZSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3818085
PubChem 118170891
ChEMBL CHEMBL3818085