N-[(2R,3S,6S)-6-[2-(4-benzyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-fluorobenzenesulfonamide

C23H27FN4O4S — CID 54638332

IUPACN-[(2R,3S,6S)-6-[2-(4-benzyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-fluorobenzenesulfonamide
SMILESO=S(=O)(N[C@H]1CC[C@@H](CCn2cc(Cc3ccccc3)nn2)O[C@H]1CO)c1ccccc1F
InChIInChI=1S/C23H27FN4O4S/c24-20-8-4-5-9-23(20)33(30,31)26-21-11-10-19(32-22(21)16-29)12-13-28-15-18(25-27-28)14-17-6-2-1-3-7-17/h1-9,15,19,21-22,26,29H,10-14,16H2/t19-,21-,22-/m0/s1
InChIKeyINJNPRWYOQJIJD-BVSLBCMMSA-N
MW474.56 g/mol
LogP2.29
Rot. Bonds9

About N-[(2R,3S,6S)-6-[2-(4-benzyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-fluorobenzenesulfonamide

N-[(2R,3S,6S)-6-[2-(4-benzyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-fluorobenzenesulfonamide (PubChem CID 54638332) has the molecular formula C23H27FN4O4S and a molecular weight of 474.56 g/mol. Its IUPAC name is N-[(2R,3S,6S)-6-[2-(4-benzyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S,6S)-6-[2-(4-benzyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-fluorobenzenesulfonamide
PubChem CID54638332
Molecular FormulaC23H27FN4O4S
Molecular Weight474.56 g/mol
Exact Mass474.17
IUPAC NameN-[(2R,3S,6S)-6-[2-(4-benzyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-fluorobenzenesulfonamide
SMILESO=S(=O)(N[C@H]1CC[C@@H](CCn2cc(Cc3ccccc3)nn2)O[C@H]1CO)c1ccccc1F
InChIInChI=1S/C23H27FN4O4S/c24-20-8-4-5-9-23(20)33(30,31)26-21-11-10-19(32-22(21)16-29)12-13-28-15-18(25-27-28)14-17-6-2-1-3-7-17/h1-9,15,19,21-22,26,29H,10-14,16H2/t19-,21-,22-/m0/s1
InChIKeyINJNPRWYOQJIJD-BVSLBCMMSA-N
XLogP2.29
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-fluoro-N-[(2R,3R,6R)-6-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide
CID 54643784
2-chloro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]benzenesulfonamide
CID 54640150
4-chloro-N-[(2S,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide
CID 54643922
4-chloro-N-[(2R,3R,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide
CID 54643924
N-[(2R,3R,6R)-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide
CID 54644507
N-[(2R,3S,6R)-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide
CID 54644505
1-[(2S,3R,6S)-6-[2-(4-benzyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(3-chlorophenyl)urea
CID 54639026
1-[(2S,3S,6S)-6-[2-(4-benzyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(3-chlorophenyl)urea
CID 54639028
N-[(2S,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methoxybenzenesulfonamide
CID 54643425
N-[(2R,3R,6R)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzenesulfonamide
CID 54639513
methyl 2-[(2S,5S,6R)-5-[(2-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]acetate
CID 54638758
4-fluoro-N-[(2S,3S,6S)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide
CID 54643719

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,6S)-6-[2-(4-benzyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-fluorobenzenesulfonamide?
The IUPAC name of N-[(2R,3S,6S)-6-[2-(4-benzyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-fluorobenzenesulfonamide (CID 54638332) is N-[(2R,3S,6S)-6-[2-(4-benzyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(2R,3S,6S)-6-[2-(4-benzyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[(2R,3S,6S)-6-[2-(4-benzyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-fluorobenzenesulfonamide is O=S(=O)(N[C@H]1CC[C@@H](CCn2cc(Cc3ccccc3)nn2)O[C@H]1CO)c1ccccc1F.
What is the InChIKey of N-[(2R,3S,6S)-6-[2-(4-benzyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-fluorobenzenesulfonamide?
The InChIKey is INJNPRWYOQJIJD-BVSLBCMMSA-N. The full InChI is InChI=1S/C23H27FN4O4S/c24-20-8-4-5-9-23(20)33(30,31)26-21-11-10-19(32-22(21)16-29)12-13-28-15-18(25-27-28)14-17-6-2-1-3-7-17/h1-9,15,19,21-22,26,29H,10-14,16H2/t19-,21-,22-/m0/s1.
What are the key properties of N-[(2R,3S,6S)-6-[2-(4-benzyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-fluorobenzenesulfonamide?
N-[(2R,3S,6S)-6-[2-(4-benzyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-fluorobenzenesulfonamide has a molecular weight of 474.56 g/mol, XLogP of 2.29, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,6S)-6-[2-(4-benzyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 54638332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).