N-[(3,4-dihydroxyoxan-2-yl)methyl]benzenesulfinamide;ethane;6-(trifluoromethyl)pyrazin-2-amine

C19H27F3N4O4S — CID 176953218

IUPACN-[(3,4-dihydroxyoxan-2-yl)methyl]benzenesulfinamide;ethane;6-(trifluoromethyl)pyrazin-2-amine
SMILESCC.Nc1cncc(C(F)(F)F)n1.O=S(NCC1OCCC(O)C1O)c1ccccc1
InChIInChI=1S/C12H17NO4S.C5H4F3N3.C2H6/c14-10-6-7-17-11(12(10)15)8-13-18(16)9-4-2-1-3-5-9;6-5(7,8)3-1-10-2-4(9)11-3;1-2/h1-5,10-15H,6-8H2;1-2H,(H2,9,11);1-2H3
InChIKeyWTADDRKPWNWYHS-UHFFFAOYSA-N
MW464.51 g/mol
LogP1.91
Rot. Bonds4

About N-[(3,4-dihydroxyoxan-2-yl)methyl]benzenesulfinamide;ethane;6-(trifluoromethyl)pyrazin-2-amine

N-[(3,4-dihydroxyoxan-2-yl)methyl]benzenesulfinamide;ethane;6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 176953218) has the molecular formula C19H27F3N4O4S and a molecular weight of 464.51 g/mol. Its IUPAC name is N-[(3,4-dihydroxyoxan-2-yl)methyl]benzenesulfinamide;ethane;6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound NameN-[(3,4-dihydroxyoxan-2-yl)methyl]benzenesulfinamide;ethane;6-(trifluoromethyl)pyrazin-2-amine
PubChem CID176953218
Molecular FormulaC19H27F3N4O4S
Molecular Weight464.51 g/mol
Exact Mass464.17
IUPAC NameN-[(3,4-dihydroxyoxan-2-yl)methyl]benzenesulfinamide;ethane;6-(trifluoromethyl)pyrazin-2-amine
SMILESCC.Nc1cncc(C(F)(F)F)n1.O=S(NCC1OCCC(O)C1O)c1ccccc1
InChIInChI=1S/C12H17NO4S.C5H4F3N3.C2H6/c14-10-6-7-17-11(12(10)15)8-13-18(16)9-4-2-1-3-5-9;6-5(7,8)3-1-10-2-4(9)11-3;1-2/h1-5,10-15H,6-8H2;1-2H,(H2,9,11);1-2H3
InChIKeyWTADDRKPWNWYHS-UHFFFAOYSA-N
XLogP1.91
TPSA130.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3R,4R,5S)-2-[[(phenylsulfonimidoyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221953
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]benzenesulfonamide
CID 167221956
[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 170982712
N-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]benzenesulfonamide
CID 171556802
N-[[(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]methyl]benzenesulfonamide
CID 171557169
1-(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)-N-phenylsulfanylmethanamine;6-(trifluoromethyl)pyrazin-2-amine
CID 171557402
N-[(3,4-dihydroxyoxan-2-yl)methyl]benzenesulfonamide;propane;6-(trifluoromethyl)pyrazin-2-amine
CID 177015700
N-[[(2R,3S,5S)-3-hydroxy-4-oxo-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]benzenesulfonamide
CID 177015762
2-Methylpropane;2-[(phenylsulfanylamino)methyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine
CID 177015781

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dihydroxyoxan-2-yl)methyl]benzenesulfinamide;ethane;6-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of N-[(3,4-dihydroxyoxan-2-yl)methyl]benzenesulfinamide;ethane;6-(trifluoromethyl)pyrazin-2-amine (CID 176953218) is N-[(3,4-dihydroxyoxan-2-yl)methyl]benzenesulfinamide;ethane;6-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for N-[(3,4-dihydroxyoxan-2-yl)methyl]benzenesulfinamide;ethane;6-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for N-[(3,4-dihydroxyoxan-2-yl)methyl]benzenesulfinamide;ethane;6-(trifluoromethyl)pyrazin-2-amine is CC.Nc1cncc(C(F)(F)F)n1.O=S(NCC1OCCC(O)C1O)c1ccccc1.
What is the InChIKey of N-[(3,4-dihydroxyoxan-2-yl)methyl]benzenesulfinamide;ethane;6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is WTADDRKPWNWYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S.C5H4F3N3.C2H6/c14-10-6-7-17-11(12(10)15)8-13-18(16)9-4-2-1-3-5-9;6-5(7,8)3-1-10-2-4(9)11-3;1-2/h1-5,10-15H,6-8H2;1-2H,(H2,9,11);1-2H3.
What are the key properties of N-[(3,4-dihydroxyoxan-2-yl)methyl]benzenesulfinamide;ethane;6-(trifluoromethyl)pyrazin-2-amine?
N-[(3,4-dihydroxyoxan-2-yl)methyl]benzenesulfinamide;ethane;6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 464.51 g/mol, XLogP of 1.91, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dihydroxyoxan-2-yl)methyl]benzenesulfinamide;ethane;6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 176953218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).