C5M

N-{(2R,3S)-3-[(3-CHLOROBENZYL)AMINO]-2-HYDROXY-4-PHENYLBUTYL}-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE

Created: 2005-12-08
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count68
Chiral Atom Count2
Bond Count70
Aromatic Bond Count18
2D diagram of C5M
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Chemical Component Summary

NameN-{(2R,3S)-3-[(3-CHLOROBENZYL)AMINO]-2-HYDROXY-4-PHENYLBUTYL}-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE
Systematic Name (OpenEye OEToolkits)N-[(2R,3S)-3-[(3-chlorophenyl)methylamino]-2-hydroxy-4-phenyl-butyl]-4-methoxy-2,3,6-trimethyl-benzenesulfonamide
FormulaC27 H33 Cl N2 O4 S
Molecular Weight517.08
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04Clc1cc(ccc1)CNC(Cc2ccccc2)C(O)CNS(=O)(=O)c3c(cc(OC)c(c3C)C)C
SMILESCACTVS3.341COc1cc(C)c(c(C)c1C)[S](=O)(=O)NC[CH](O)[CH](Cc2ccccc2)NCc3cccc(Cl)c3
SMILESOpenEye OEToolkits1.5.0Cc1cc(c(c(c1S(=O)(=O)NCC(C(Cc2ccccc2)NCc3cccc(c3)Cl)O)C)C)OC
Canonical SMILESCACTVS3.341 COc1cc(C)c(c(C)c1C)[S](=O)(=O)NC[C@@H](O)[C@H](Cc2ccccc2)NCc3cccc(Cl)c3
Canonical SMILESOpenEye OEToolkits1.5.0 Cc1cc(c(c(c1S(=O)(=O)NC[C@H]([C@H](Cc2ccccc2)NCc3cccc(c3)Cl)O)C)C)OC
InChIInChI1.03 InChI=1S/C27H33ClN2O4S/c1-18-13-26(34-4)19(2)20(3)27(18)35(32,33)30-17-25(31)24(15-21-9-6-5-7-10-21)29-16-22-11-8-12-23(28)14-22/h5-14,24-25,29-31H,15-17H2,1-4H3/t24-,25+/m0/s1
InChIKeyInChI1.03 NMWFFNHLGKDPOV-LOSJGSFVSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL201856
PubChem 9543485
ChEMBL CHEMBL201856