557

N-[(2S)-2-{4-[4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}propyl]propane-2-sulfonamide

Created: 2010-11-23
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count1
Bond Count50
Aromatic Bond Count12
2D diagram of 557
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Chemical Component Summary

NameN-[(2S)-2-{4-[4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}propyl]propane-2-sulfonamide
Synonyms(R)-N-(2-(4-(4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)phenyl)propyl)propane-2-sulfonamide
Systematic Name (OpenEye OEToolkits)N-[(2S)-2-[4-[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]propane-2-sulfonamide
FormulaC17 H22 F3 N3 O3 S
Molecular Weight405.435
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=S(=O)(NCC(c1ccc(cc1)n2nc(c(c2)CO)C(F)(F)F)C)C(C)C
SMILESCACTVS3.370CC(C)[S](=O)(=O)NC[CH](C)c1ccc(cc1)n2cc(CO)c(n2)C(F)(F)F
SMILESOpenEye OEToolkits1.7.0CC(C)S(=O)(=O)NCC(C)c1ccc(cc1)n2cc(c(n2)C(F)(F)F)CO
Canonical SMILESCACTVS3.370 CC(C)[S](=O)(=O)NC[C@@H](C)c1ccc(cc1)n2cc(CO)c(n2)C(F)(F)F
Canonical SMILESOpenEye OEToolkits1.7.0 C[C@H](CNS(=O)(=O)C(C)C)c1ccc(cc1)n2cc(c(n2)C(F)(F)F)CO
InChIInChI1.03 InChI=1S/C17H22F3N3O3S/c1-11(2)27(25,26)21-8-12(3)13-4-6-15(7-5-13)23-9-14(10-24)16(22-23)17(18,19)20/h4-7,9,11-12,21,24H,8,10H2,1-3H3/t12-/m1/s1
InChIKeyInChI1.03 JXMBLTBPIRRCAZ-GFCCVEGCSA-N

Related Resource References

Resource NameReference
PubChem 49835968