2-methylpropane;2-[(phenylsulfanylamino)methyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine

C21H31F3N4O3S — CID 177015781

IUPAC2-methylpropane;2-[(phenylsulfanylamino)methyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine
SMILESCC(C)C.Nc1cncc(C(F)(F)F)n1.OC1CCOC(CNSc2ccccc2)C1O
InChIInChI=1S/C12H17NO3S.C5H4F3N3.C4H10/c14-10-6-7-16-11(12(10)15)8-13-17-9-4-2-1-3-5-9;6-5(7,8)3-1-10-2-4(9)11-3;1-4(2)3/h1-5,10-15H,6-8H2;1-2H,(H2,9,11);4H,1-3H3
InChIKeyZPNQEHUZJAAIHK-UHFFFAOYSA-N
MW476.57 g/mol
LogP3.53
Rot. Bonds4

About 2-methylpropane;2-[(phenylsulfanylamino)methyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine

2-methylpropane;2-[(phenylsulfanylamino)methyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 177015781) has the molecular formula C21H31F3N4O3S and a molecular weight of 476.57 g/mol. Its IUPAC name is 2-methylpropane;2-[(phenylsulfanylamino)methyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound Name2-methylpropane;2-[(phenylsulfanylamino)methyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine
PubChem CID177015781
Molecular FormulaC21H31F3N4O3S
Molecular Weight476.57 g/mol
Exact Mass476.21
IUPAC Name2-methylpropane;2-[(phenylsulfanylamino)methyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine
SMILESCC(C)C.Nc1cncc(C(F)(F)F)n1.OC1CCOC(CNSc2ccccc2)C1O
InChIInChI=1S/C12H17NO3S.C5H4F3N3.C4H10/c14-10-6-7-16-11(12(10)15)8-13-17-9-4-2-1-3-5-9;6-5(7,8)3-1-10-2-4(9)11-3;1-4(2)3/h1-5,10-15H,6-8H2;1-2H,(H2,9,11);4H,1-3H3
InChIKeyZPNQEHUZJAAIHK-UHFFFAOYSA-N
XLogP3.53
TPSA113.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4R,5S)-2-(anilinomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221552
(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)-2-[(N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167222151
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
2-[(N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 175540824
(2S)-2-[(N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 175540825
N-[(3,4-dihydroxyoxan-2-yl)methyl]benzenesulfinamide;ethane;6-(trifluoromethyl)pyrazin-2-amine
CID 176953218
1-[(3,4-Dihydroxyoxan-2-yl)methyl]-3-phenylurea;2-methylpropane;6-(trifluoromethyl)pyrazin-2-amine
CID 177015673
N-[(3,4-dihydroxyoxan-2-yl)methyl]benzenesulfonamide;propane;6-(trifluoromethyl)pyrazin-2-amine
CID 177015700

Frequently Asked Questions

What is the IUPAC name of 2-methylpropane;2-[(phenylsulfanylamino)methyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of 2-methylpropane;2-[(phenylsulfanylamino)methyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine (CID 177015781) is 2-methylpropane;2-[(phenylsulfanylamino)methyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for 2-methylpropane;2-[(phenylsulfanylamino)methyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for 2-methylpropane;2-[(phenylsulfanylamino)methyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine is CC(C)C.Nc1cncc(C(F)(F)F)n1.OC1CCOC(CNSc2ccccc2)C1O.
What is the InChIKey of 2-methylpropane;2-[(phenylsulfanylamino)methyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is ZPNQEHUZJAAIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S.C5H4F3N3.C4H10/c14-10-6-7-16-11(12(10)15)8-13-17-9-4-2-1-3-5-9;6-5(7,8)3-1-10-2-4(9)11-3;1-4(2)3/h1-5,10-15H,6-8H2;1-2H,(H2,9,11);4H,1-3H3.
What are the key properties of 2-methylpropane;2-[(phenylsulfanylamino)methyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine?
2-methylpropane;2-[(phenylsulfanylamino)methyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 476.57 g/mol, XLogP of 3.53, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropane;2-[(phenylsulfanylamino)methyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 177015781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).