4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylsulfamoyl]benzoic acid

C18H19F3N4O7S — CID 171556799

IUPAC4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylsulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C18H19F3N4O7S/c19-18(20,21)13-6-22-7-14(25-13)24-11-8-32-12(16(27)15(11)26)5-23-33(30,31)10-3-1-9(2-4-10)17(28)29/h1-4,6-7,11-12,15-16,23,26-27H,5,8H2,(H,24,25)(H,28,29)/t11-,12+,15+,16-/m0/s1
InChIKeyNEZXTLZXCWVTIV-OJDYBEQGSA-N
MW492.43 g/mol
LogP0.07
Rot. Bonds7

About 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylsulfamoyl]benzoic acid

4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylsulfamoyl]benzoic acid (PubChem CID 171556799) has the molecular formula C18H19F3N4O7S and a molecular weight of 492.43 g/mol. Its IUPAC name is 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylsulfamoyl]benzoic acid
PubChem CID171556799
Molecular FormulaC18H19F3N4O7S
Molecular Weight492.43 g/mol
Exact Mass492.09
IUPAC Name4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylsulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C18H19F3N4O7S/c19-18(20,21)13-6-22-7-14(25-13)24-11-8-32-12(16(27)15(11)26)5-23-33(30,31)10-3-1-9(2-4-10)17(28)29/h1-4,6-7,11-12,15-16,23,26-27H,5,8H2,(H,24,25)(H,28,29)/t11-,12+,15+,16-/m0/s1
InChIKeyNEZXTLZXCWVTIV-OJDYBEQGSA-N
XLogP0.07
TPSA170.97 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.43
LogP ≤ 50.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylsulfamoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]phenyl]benzoic acid
CID 167221481
4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]benzoic acid
CID 167221741
4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]benzoic acid
CID 171556698
methyl 4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylsulfamoyl]benzoate
CID 171556927
4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylsulfamoyl]benzoic acid
CID 171557098
4-[2-[[(2R,3R,5R)-4-ethyl-3-hydroxy-4-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]ethyl]benzoic acid
CID 171557157
4-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methylamino]sulfanylbenzoic acid;ethane;6-(trifluoromethyl)pyrazin-2-amine
CID 171557462
4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]benzoic acid
CID 171557513
4-[(2R,3R,4R,5R)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]thian-2-yl]benzoic acid
CID 171558023
4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoylamino]benzoic acid
CID 171558168
4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid
CID 171558203
4-[(3,4-Dihydroxyoxan-2-yl)methylcarbamoyl]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine
CID 171558289

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylsulfamoyl]benzoic acid?
The IUPAC name of 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylsulfamoyl]benzoic acid (CID 171556799) is 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylsulfamoyl]benzoic acid.
What is the SMILES notation for 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylsulfamoyl]benzoic acid?
The canonical SMILES for 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylsulfamoyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylsulfamoyl]benzoic acid?
The InChIKey is NEZXTLZXCWVTIV-OJDYBEQGSA-N. The full InChI is InChI=1S/C18H19F3N4O7S/c19-18(20,21)13-6-22-7-14(25-13)24-11-8-32-12(16(27)15(11)26)5-23-33(30,31)10-3-1-9(2-4-10)17(28)29/h1-4,6-7,11-12,15-16,23,26-27H,5,8H2,(H,24,25)(H,28,29)/t11-,12+,15+,16-/m0/s1.
What are the key properties of 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylsulfamoyl]benzoic acid?
4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylsulfamoyl]benzoic acid has a molecular weight of 492.43 g/mol, XLogP of 0.07, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylsulfamoyl]benzoic acid is sourced from PubChem (CID 171556799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).