2-[[(2R,4R,6R)-6-hexyl-2-phenyl-1,3-dioxan-4-yl]methylsulfonyl]benzotriazole

C23H29N3O4S — CID 102169177

IUPAC2-[[(2R,4R,6R)-6-hexyl-2-phenyl-1,3-dioxan-4-yl]methylsulfonyl]benzotriazole
SMILESCCCCCC[C@@H]1C[C@H](CS(=O)(=O)n2nc3ccccc3n2)O[C@H](c2ccccc2)O1
InChIInChI=1S/C23H29N3O4S/c1-2-3-4-8-13-19-16-20(30-23(29-19)18-11-6-5-7-12-18)17-31(27,28)26-24-21-14-9-10-15-22(21)25-26/h5-7,9-12,14-15,19-20,23H,2-4,8,13,16-17H2,1H3/t19-,20-,23-/m1/s1
InChIKeyNJBIACUDVRMXEB-TXTKFYIRSA-N
MW443.57 g/mol
LogP4.45
Rot. Bonds9

About 2-[[(2R,4R,6R)-6-hexyl-2-phenyl-1,3-dioxan-4-yl]methylsulfonyl]benzotriazole

2-[[(2R,4R,6R)-6-hexyl-2-phenyl-1,3-dioxan-4-yl]methylsulfonyl]benzotriazole (PubChem CID 102169177) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is 2-[[(2R,4R,6R)-6-hexyl-2-phenyl-1,3-dioxan-4-yl]methylsulfonyl]benzotriazole.

Molecular Properties

Compound Name2-[[(2R,4R,6R)-6-hexyl-2-phenyl-1,3-dioxan-4-yl]methylsulfonyl]benzotriazole
PubChem CID102169177
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name2-[[(2R,4R,6R)-6-hexyl-2-phenyl-1,3-dioxan-4-yl]methylsulfonyl]benzotriazole
SMILESCCCCCC[C@@H]1C[C@H](CS(=O)(=O)n2nc3ccccc3n2)O[C@H](c2ccccc2)O1
InChIInChI=1S/C23H29N3O4S/c1-2-3-4-8-13-19-16-20(30-23(29-19)18-11-6-5-7-12-18)17-31(27,28)26-24-21-14-9-10-15-22(21)25-26/h5-7,9-12,14-15,19-20,23H,2-4,8,13,16-17H2,1H3/t19-,20-,23-/m1/s1
InChIKeyNJBIACUDVRMXEB-TXTKFYIRSA-N
XLogP4.45
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[(2R,4R,6R)-6-hexyl-2-phenyl-1,3-dioxan-4-yl]methylsulfonyl]benzotriazole with MolForge

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Related Compounds

CID 102011532
CID 102011532
4-hexyl-2-phenyl-1,3-dioxolane
CID 13289082
(2S)-1-[(2S,4S,6S)-6-[[(2R,4R,6R)-6-heptyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-phenyl-1,3-dioxan-4-yl]pent-4-en-2-ol
CID 56849902
(3S,5S)-3-phenyl-5-tridecyloxolan-2-one
CID 10860874
5-dodecyl-3-phenyl-1,3-oxazolidin-2-one
CID 23270939
(3S,5S)-5-octyl-2,3-diphenyl-1,2-oxazolidine
CID 11002237
2-[(2S,4S,6S)-6-[(3S)-3-(methoxymethoxy)heptadecyl]-2-phenyl-1,3-dioxan-4-yl]acetaldehyde
CID 24970796
4-[4-(4-hydroxyhexyl)-6-[4-hydroxy-5-[2-(4-hydroxyphenyl)-6-pentyl-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol
CID 118586527
(3R,5R)-5-butyl-3-phenyloxolan-2-one
CID 14968658
2-butyl-4-chloro-6-phenyloxane
CID 101188329
(3R,5R)-2-benzyl-5-hexyl-3-phenyl-1,2-oxazolidine
CID 11034663
(4S)-4-(hexadecoxymethyl)-2-phenyl-1,3-dioxane
CID 11475618

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,4R,6R)-6-hexyl-2-phenyl-1,3-dioxan-4-yl]methylsulfonyl]benzotriazole?
The IUPAC name of 2-[[(2R,4R,6R)-6-hexyl-2-phenyl-1,3-dioxan-4-yl]methylsulfonyl]benzotriazole (CID 102169177) is 2-[[(2R,4R,6R)-6-hexyl-2-phenyl-1,3-dioxan-4-yl]methylsulfonyl]benzotriazole.
What is the SMILES notation for 2-[[(2R,4R,6R)-6-hexyl-2-phenyl-1,3-dioxan-4-yl]methylsulfonyl]benzotriazole?
The canonical SMILES for 2-[[(2R,4R,6R)-6-hexyl-2-phenyl-1,3-dioxan-4-yl]methylsulfonyl]benzotriazole is CCCCCC[C@@H]1C[C@H](CS(=O)(=O)n2nc3ccccc3n2)O[C@H](c2ccccc2)O1.
What is the InChIKey of 2-[[(2R,4R,6R)-6-hexyl-2-phenyl-1,3-dioxan-4-yl]methylsulfonyl]benzotriazole?
The InChIKey is NJBIACUDVRMXEB-TXTKFYIRSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-2-3-4-8-13-19-16-20(30-23(29-19)18-11-6-5-7-12-18)17-31(27,28)26-24-21-14-9-10-15-22(21)25-26/h5-7,9-12,14-15,19-20,23H,2-4,8,13,16-17H2,1H3/t19-,20-,23-/m1/s1.
What are the key properties of 2-[[(2R,4R,6R)-6-hexyl-2-phenyl-1,3-dioxan-4-yl]methylsulfonyl]benzotriazole?
2-[[(2R,4R,6R)-6-hexyl-2-phenyl-1,3-dioxan-4-yl]methylsulfonyl]benzotriazole has a molecular weight of 443.57 g/mol, XLogP of 4.45, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,4R,6R)-6-hexyl-2-phenyl-1,3-dioxan-4-yl]methylsulfonyl]benzotriazole is sourced from PubChem (CID 102169177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).