QH2

1-[3-[2-hydroxy-2-oxoethyl(phenylsulfonyl)amino]phenyl]-5-[(1~{S},2~{S})-2-phenylcyclopropyl]pyrazole-4-carboxylic acid

Created: 2020-06-17
Last modified:  2021-04-14

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count60
Chiral Atom Count2
Bond Count64
Aromatic Bond Count23
2D diagram of QH2
Toggle HydrogenToggle Labels

Chemical Component Summary

Name1-[3-[2-hydroxy-2-oxoethyl(phenylsulfonyl)amino]phenyl]-5-[(1~{S},2~{S})-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)1-[3-[2-hydroxy-2-oxoethyl(phenylsulfonyl)amino]phenyl]-5-[(1~{S},2~{S})-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
FormulaC27 H23 N3 O6 S
Molecular Weight517.553
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385OC(=O)CN(c1cccc(c1)n2ncc(C(O)=O)c2[CH]3C[CH]3c4ccccc4)[S](=O)(=O)c5ccccc5
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)C2CC2c3c(cnn3c4cccc(c4)N(CC(=O)O)S(=O)(=O)c5ccccc5)C(=O)O
Canonical SMILESCACTVS3.385 OC(=O)CN(c1cccc(c1)n2ncc(C(O)=O)c2[C@H]3C[C@@H]3c4ccccc4)[S](=O)(=O)c5ccccc5
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccc(cc1)[C@H]2C[C@@H]2c3c(cnn3c4cccc(c4)N(CC(=O)O)S(=O)(=O)c5ccccc5)C(=O)O
InChIInChI1.03 InChI=1S/C27H23N3O6S/c31-25(32)17-29(37(35,36)21-12-5-2-6-13-21)19-10-7-11-20(14-19)30-26(24(16-28-30)27(33)34)23-15-22(23)18-8-3-1-4-9-18/h1-14,16,22-23H,15,17H2,(H,31,32)(H,33,34)/t22-,23+/m1/s1
InChIKeyInChI1.03 IWAWWUSRLVMCRW-PKTZIBPZSA-N

Related Resource References

Resource NameReference
PubChem 155884473