N-[[(2R,3S,5S)-3-hydroxy-4-oxo-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]benzenesulfonamide

C17H17F3N4O5S — CID 177015762

IUPACN-[[(2R,3S,5S)-3-hydroxy-4-oxo-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]benzenesulfonamide
SMILESO=C1[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@H](CNS(=O)(=O)c2ccccc2)[C@@H]1O
InChIInChI=1S/C17H17F3N4O5S/c18-17(19,20)13-7-21-8-14(24-13)23-11-9-29-12(16(26)15(11)25)6-22-30(27,28)10-4-2-1-3-5-10/h1-5,7-8,11-12,16,22,26H,6,9H2,(H,23,24)/t11-,12+,16-/m0/s1
InChIKeyRXMCNXGBAKIXMY-OZVIIMIRSA-N
MW446.41 g/mol
LogP0.58
Rot. Bonds6

About N-[[(2R,3S,5S)-3-hydroxy-4-oxo-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]benzenesulfonamide

N-[[(2R,3S,5S)-3-hydroxy-4-oxo-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]benzenesulfonamide (PubChem CID 177015762) has the molecular formula C17H17F3N4O5S and a molecular weight of 446.41 g/mol. Its IUPAC name is N-[[(2R,3S,5S)-3-hydroxy-4-oxo-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R,3S,5S)-3-hydroxy-4-oxo-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]benzenesulfonamide
PubChem CID177015762
Molecular FormulaC17H17F3N4O5S
Molecular Weight446.41 g/mol
Exact Mass446.09
IUPAC NameN-[[(2R,3S,5S)-3-hydroxy-4-oxo-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]benzenesulfonamide
SMILESO=C1[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@H](CNS(=O)(=O)c2ccccc2)[C@@H]1O
InChIInChI=1S/C17H17F3N4O5S/c18-17(19,20)13-7-21-8-14(24-13)23-11-9-29-12(16(26)15(11)25)6-22-30(27,28)10-4-2-1-3-5-10/h1-5,7-8,11-12,16,22,26H,6,9H2,(H,23,24)/t11-,12+,16-/m0/s1
InChIKeyRXMCNXGBAKIXMY-OZVIIMIRSA-N
XLogP0.58
TPSA130.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 50.58
H-Bond Donors ≤ 53
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
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
N-[(3,4-dihydroxyoxan-2-yl)methyl]benzenesulfinamide;ethane;6-(trifluoromethyl)pyrazin-2-amine
CID 176953218
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 N-[[(2R,3S,5S)-3-hydroxy-4-oxo-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[[(2R,3S,5S)-3-hydroxy-4-oxo-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]benzenesulfonamide (CID 177015762) is N-[[(2R,3S,5S)-3-hydroxy-4-oxo-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[(2R,3S,5S)-3-hydroxy-4-oxo-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[(2R,3S,5S)-3-hydroxy-4-oxo-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]benzenesulfonamide is O=C1[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@H](CNS(=O)(=O)c2ccccc2)[C@@H]1O.
What is the InChIKey of N-[[(2R,3S,5S)-3-hydroxy-4-oxo-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]benzenesulfonamide?
The InChIKey is RXMCNXGBAKIXMY-OZVIIMIRSA-N. The full InChI is InChI=1S/C17H17F3N4O5S/c18-17(19,20)13-7-21-8-14(24-13)23-11-9-29-12(16(26)15(11)25)6-22-30(27,28)10-4-2-1-3-5-10/h1-5,7-8,11-12,16,22,26H,6,9H2,(H,23,24)/t11-,12+,16-/m0/s1.
What are the key properties of N-[[(2R,3S,5S)-3-hydroxy-4-oxo-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]benzenesulfonamide?
N-[[(2R,3S,5S)-3-hydroxy-4-oxo-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]benzenesulfonamide has a molecular weight of 446.41 g/mol, XLogP of 0.58, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,5S)-3-hydroxy-4-oxo-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 177015762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).