methyl 4-[[4-(oxolan-2-ylmethyl)-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl]sulfonylmethyl]benzoate

C20H26N4O5S — CID 23882980

IUPACmethyl 4-[[4-(oxolan-2-ylmethyl)-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl]sulfonylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)c2nnc(C3CCCN3)n2CC2CCCO2)cc1
InChIInChI=1S/C20H26N4O5S/c1-28-19(25)15-8-6-14(7-9-15)13-30(26,27)20-23-22-18(17-5-2-10-21-17)24(20)12-16-4-3-11-29-16/h6-9,16-17,21H,2-5,10-13H2,1H3
InChIKeyIWVMWONTZUFWIH-UHFFFAOYSA-N
MW434.52 g/mol
LogP1.64
Rot. Bonds7

About methyl 4-[[4-(oxolan-2-ylmethyl)-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl]sulfonylmethyl]benzoate

methyl 4-[[4-(oxolan-2-ylmethyl)-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl]sulfonylmethyl]benzoate (PubChem CID 23882980) has the molecular formula C20H26N4O5S and a molecular weight of 434.52 g/mol. Its IUPAC name is methyl 4-[[4-(oxolan-2-ylmethyl)-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl]sulfonylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(oxolan-2-ylmethyl)-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl]sulfonylmethyl]benzoate
PubChem CID23882980
Molecular FormulaC20H26N4O5S
Molecular Weight434.52 g/mol
Exact Mass434.16
IUPAC Namemethyl 4-[[4-(oxolan-2-ylmethyl)-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl]sulfonylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)c2nnc(C3CCCN3)n2CC2CCCO2)cc1
InChIInChI=1S/C20H26N4O5S/c1-28-19(25)15-8-6-14(7-9-15)13-30(26,27)20-23-22-18(17-5-2-10-21-17)24(20)12-16-4-3-11-29-16/h6-9,16-17,21H,2-5,10-13H2,1H3
InChIKeyIWVMWONTZUFWIH-UHFFFAOYSA-N
XLogP1.64
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[4-(oxolan-2-ylmethyl)-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl]sulfonylmethyl]benzoate with MolForge

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Related Compounds

3-[(4-tert-butylphenyl)methylsulfonyl]-4-(oxolan-2-ylmethyl)-5-pyrrolidin-2-yl-1,2,4-triazole
CID 23827263
4-benzyl-3-[(4-nitrophenyl)methylsulfonyl]-5-pyrrolidin-2-yl-1,2,4-triazole
CID 23851759
methyl 1-[[(2R)-oxolan-2-yl]methyl]triazole-4-carboxylate
CID 129414230
methyl 4-(oxolan-2-ylmethoxymethyl)benzoate
CID 43120523
methyl 4-[[5-(hydroxymethyl)-1-[[(2R)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylmethyl]benzoate
CID 7115302
methyl 4-[[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylmethyl]benzoate
CID 4856974
methyl 4-[[2-(oxolan-2-yl)ethylamino]methyl]benzoate
CID 60767010
methyl 4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzoate
CID 107746500
methyl 4-[[(3R)-piperidin-3-yl]sulfamoylmethyl]benzoate
CID 104645715
methyl 2-(chloromethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate
CID 175589218
N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42824484
methyl 4-[[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzoate
CID 23964815

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(oxolan-2-ylmethyl)-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl]sulfonylmethyl]benzoate?
The IUPAC name of methyl 4-[[4-(oxolan-2-ylmethyl)-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl]sulfonylmethyl]benzoate (CID 23882980) is methyl 4-[[4-(oxolan-2-ylmethyl)-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl]sulfonylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(oxolan-2-ylmethyl)-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl]sulfonylmethyl]benzoate?
The canonical SMILES for methyl 4-[[4-(oxolan-2-ylmethyl)-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl]sulfonylmethyl]benzoate is COC(=O)c1ccc(CS(=O)(=O)c2nnc(C3CCCN3)n2CC2CCCO2)cc1.
What is the InChIKey of methyl 4-[[4-(oxolan-2-ylmethyl)-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl]sulfonylmethyl]benzoate?
The InChIKey is IWVMWONTZUFWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5S/c1-28-19(25)15-8-6-14(7-9-15)13-30(26,27)20-23-22-18(17-5-2-10-21-17)24(20)12-16-4-3-11-29-16/h6-9,16-17,21H,2-5,10-13H2,1H3.
What are the key properties of methyl 4-[[4-(oxolan-2-ylmethyl)-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl]sulfonylmethyl]benzoate?
methyl 4-[[4-(oxolan-2-ylmethyl)-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl]sulfonylmethyl]benzoate has a molecular weight of 434.52 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(oxolan-2-ylmethyl)-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl]sulfonylmethyl]benzoate is sourced from PubChem (CID 23882980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).