propyl 4-[(3,4-dihydroxyoxan-2-yl)methylsulfinamoyl]benzoate;6-(trifluoromethyl)pyrazin-2-amine

C21H27F3N4O6S — CID 176953526

IUPACpropyl 4-[(3,4-dihydroxyoxan-2-yl)methylsulfinamoyl]benzoate;6-(trifluoromethyl)pyrazin-2-amine
SMILESCCCOC(=O)c1ccc(S(=O)NCC2OCCC(O)C2O)cc1.Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C16H23NO6S.C5H4F3N3/c1-2-8-23-16(20)11-3-5-12(6-4-11)24(21)17-10-14-15(19)13(18)7-9-22-14;6-5(7,8)3-1-10-2-4(9)11-3/h3-6,13-15,17-19H,2,7-10H2,1H3;1-2H,(H2,9,11)
InChIKeyNEUBRXMOWAZRKP-UHFFFAOYSA-N
MW520.53 g/mol
LogP1.45
Rot. Bonds7

About propyl 4-[(3,4-dihydroxyoxan-2-yl)methylsulfinamoyl]benzoate;6-(trifluoromethyl)pyrazin-2-amine

propyl 4-[(3,4-dihydroxyoxan-2-yl)methylsulfinamoyl]benzoate;6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 176953526) has the molecular formula C21H27F3N4O6S and a molecular weight of 520.53 g/mol. Its IUPAC name is propyl 4-[(3,4-dihydroxyoxan-2-yl)methylsulfinamoyl]benzoate;6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound Namepropyl 4-[(3,4-dihydroxyoxan-2-yl)methylsulfinamoyl]benzoate;6-(trifluoromethyl)pyrazin-2-amine
PubChem CID176953526
Molecular FormulaC21H27F3N4O6S
Molecular Weight520.53 g/mol
Exact Mass520.16
IUPAC Namepropyl 4-[(3,4-dihydroxyoxan-2-yl)methylsulfinamoyl]benzoate;6-(trifluoromethyl)pyrazin-2-amine
SMILESCCCOC(=O)c1ccc(S(=O)NCC2OCCC(O)C2O)cc1.Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C16H23NO6S.C5H4F3N3/c1-2-8-23-16(20)11-3-5-12(6-4-11)24(21)17-10-14-15(19)13(18)7-9-22-14;6-5(7,8)3-1-10-2-4(9)11-3/h3-6,13-15,17-19H,2,7-10H2,1H3;1-2H,(H2,9,11)
InChIKeyNEUBRXMOWAZRKP-UHFFFAOYSA-N
XLogP1.45
TPSA156.89 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.53
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylsulfamoyl]benzoic acid
CID 171556799
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-[(2,2-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-[(3,4-Dihydroxyoxan-2-yl)methylamino]sulfanylbenzoic acid;ethane;methane;6-(trifluoromethyl)pyrazin-2-amine
CID 171558745
4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]benzoic acid
CID 171558791
methyl 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]benzoate
CID 176953400
propan-2-yl 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]benzoate
CID 177015650

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(3,4-dihydroxyoxan-2-yl)methylsulfinamoyl]benzoate;6-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of propyl 4-[(3,4-dihydroxyoxan-2-yl)methylsulfinamoyl]benzoate;6-(trifluoromethyl)pyrazin-2-amine (CID 176953526) is propyl 4-[(3,4-dihydroxyoxan-2-yl)methylsulfinamoyl]benzoate;6-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for propyl 4-[(3,4-dihydroxyoxan-2-yl)methylsulfinamoyl]benzoate;6-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for propyl 4-[(3,4-dihydroxyoxan-2-yl)methylsulfinamoyl]benzoate;6-(trifluoromethyl)pyrazin-2-amine is CCCOC(=O)c1ccc(S(=O)NCC2OCCC(O)C2O)cc1.Nc1cncc(C(F)(F)F)n1.
What is the InChIKey of propyl 4-[(3,4-dihydroxyoxan-2-yl)methylsulfinamoyl]benzoate;6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is NEUBRXMOWAZRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO6S.C5H4F3N3/c1-2-8-23-16(20)11-3-5-12(6-4-11)24(21)17-10-14-15(19)13(18)7-9-22-14;6-5(7,8)3-1-10-2-4(9)11-3/h3-6,13-15,17-19H,2,7-10H2,1H3;1-2H,(H2,9,11).
What are the key properties of propyl 4-[(3,4-dihydroxyoxan-2-yl)methylsulfinamoyl]benzoate;6-(trifluoromethyl)pyrazin-2-amine?
propyl 4-[(3,4-dihydroxyoxan-2-yl)methylsulfinamoyl]benzoate;6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 520.53 g/mol, XLogP of 1.45, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(3,4-dihydroxyoxan-2-yl)methylsulfinamoyl]benzoate;6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 176953526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).