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

C20H29F3N4O5S — CID 177015700

IUPACN-[(3,4-dihydroxyoxan-2-yl)methyl]benzenesulfonamide;propane;6-(trifluoromethyl)pyrazin-2-amine
SMILESCCC.Nc1cncc(C(F)(F)F)n1.O=S(=O)(NCC1OCCC(O)C1O)c1ccccc1
InChIInChI=1S/C12H17NO5S.C5H4F3N3.C3H8/c14-10-6-7-18-11(12(10)15)8-13-19(16,17)9-4-2-1-3-5-9;6-5(7,8)3-1-10-2-4(9)11-3;1-3-2/h1-5,10-15H,6-8H2;1-2H,(H2,9,11);3H2,1-2H3
InChIKeyCACDMBONZGBFAI-UHFFFAOYSA-N
MW494.54 g/mol
LogP1.97
Rot. Bonds4

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

N-[(3,4-dihydroxyoxan-2-yl)methyl]benzenesulfonamide;propane;6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 177015700) has the molecular formula C20H29F3N4O5S and a molecular weight of 494.54 g/mol. Its IUPAC name is N-[(3,4-dihydroxyoxan-2-yl)methyl]benzenesulfonamide;propane;6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound NameN-[(3,4-dihydroxyoxan-2-yl)methyl]benzenesulfonamide;propane;6-(trifluoromethyl)pyrazin-2-amine
PubChem CID177015700
Molecular FormulaC20H29F3N4O5S
Molecular Weight494.54 g/mol
Exact Mass494.18
IUPAC NameN-[(3,4-dihydroxyoxan-2-yl)methyl]benzenesulfonamide;propane;6-(trifluoromethyl)pyrazin-2-amine
SMILESCCC.Nc1cncc(C(F)(F)F)n1.O=S(=O)(NCC1OCCC(O)C1O)c1ccccc1
InChIInChI=1S/C12H17NO5S.C5H4F3N3.C3H8/c14-10-6-7-18-11(12(10)15)8-13-19(16,17)9-4-2-1-3-5-9;6-5(7,8)3-1-10-2-4(9)11-3;1-3-2/h1-5,10-15H,6-8H2;1-2H,(H2,9,11);3H2,1-2H3
InChIKeyCACDMBONZGBFAI-UHFFFAOYSA-N
XLogP1.97
TPSA147.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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]benzenesulfinamide;ethane;6-(trifluoromethyl)pyrazin-2-amine
CID 176953218
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]benzenesulfonamide;propane;6-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of N-[(3,4-dihydroxyoxan-2-yl)methyl]benzenesulfonamide;propane;6-(trifluoromethyl)pyrazin-2-amine (CID 177015700) is N-[(3,4-dihydroxyoxan-2-yl)methyl]benzenesulfonamide;propane;6-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for N-[(3,4-dihydroxyoxan-2-yl)methyl]benzenesulfonamide;propane;6-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for N-[(3,4-dihydroxyoxan-2-yl)methyl]benzenesulfonamide;propane;6-(trifluoromethyl)pyrazin-2-amine is CCC.Nc1cncc(C(F)(F)F)n1.O=S(=O)(NCC1OCCC(O)C1O)c1ccccc1.
What is the InChIKey of N-[(3,4-dihydroxyoxan-2-yl)methyl]benzenesulfonamide;propane;6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is CACDMBONZGBFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S.C5H4F3N3.C3H8/c14-10-6-7-18-11(12(10)15)8-13-19(16,17)9-4-2-1-3-5-9;6-5(7,8)3-1-10-2-4(9)11-3;1-3-2/h1-5,10-15H,6-8H2;1-2H,(H2,9,11);3H2,1-2H3.
What are the key properties of N-[(3,4-dihydroxyoxan-2-yl)methyl]benzenesulfonamide;propane;6-(trifluoromethyl)pyrazin-2-amine?
N-[(3,4-dihydroxyoxan-2-yl)methyl]benzenesulfonamide;propane;6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 494.54 g/mol, XLogP of 1.97, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dihydroxyoxan-2-yl)methyl]benzenesulfonamide;propane;6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 177015700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).