[4-[[oxolan-2-ylmethyl-(2-phenoxyacetyl)amino]methyl]phenyl] methanesulfonate

C21H25NO6S — CID 3982068

IUPAC[4-[[oxolan-2-ylmethyl-(2-phenoxyacetyl)amino]methyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(CN(CC2CCCO2)C(=O)COc2ccccc2)cc1
InChIInChI=1S/C21H25NO6S/c1-29(24,25)28-19-11-9-17(10-12-19)14-22(15-20-8-5-13-26-20)21(23)16-27-18-6-3-2-4-7-18/h2-4,6-7,9-12,20H,5,8,13-16H2,1H3
InChIKeyDUGVSXUNOUWNTL-UHFFFAOYSA-N
MW419.50 g/mol
LogP2.61
Rot. Bonds9

About [4-[[oxolan-2-ylmethyl-(2-phenoxyacetyl)amino]methyl]phenyl] methanesulfonate

[4-[[oxolan-2-ylmethyl-(2-phenoxyacetyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 3982068) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is [4-[[oxolan-2-ylmethyl-(2-phenoxyacetyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[oxolan-2-ylmethyl-(2-phenoxyacetyl)amino]methyl]phenyl] methanesulfonate
PubChem CID3982068
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Name[4-[[oxolan-2-ylmethyl-(2-phenoxyacetyl)amino]methyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(CN(CC2CCCO2)C(=O)COc2ccccc2)cc1
InChIInChI=1S/C21H25NO6S/c1-29(24,25)28-19-11-9-17(10-12-19)14-22(15-20-8-5-13-26-20)21(23)16-27-18-6-3-2-4-7-18/h2-4,6-7,9-12,20H,5,8,13-16H2,1H3
InChIKeyDUGVSXUNOUWNTL-UHFFFAOYSA-N
XLogP2.61
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenoxy)-N-[(4-chlorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40850277
ethyl 4-[(4-methylsulfonyloxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-4-oxobutanoate
CID 7216377
[4-[[heptanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate
CID 7414570
[4-[[[(2S)-oxolan-2-yl]methyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate
CID 7283238
[4-[[[(2R)-oxolan-2-yl]methyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate
CID 7283239
[4-[[(3-methoxybenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate
CID 7482553
[4-[[(3-methoxybenzoyl)-(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 3364306
N-[(2-hydroxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-2-phenoxyacetamide
CID 60520005
N-[(4-chlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 42387343
2-(4-bromophenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40841722
[4-[[butylcarbamoyl(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 4019378
N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-2-phenoxyacetamide
CID 19120015

Frequently Asked Questions

What is the IUPAC name of [4-[[oxolan-2-ylmethyl-(2-phenoxyacetyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[oxolan-2-ylmethyl-(2-phenoxyacetyl)amino]methyl]phenyl] methanesulfonate (CID 3982068) is [4-[[oxolan-2-ylmethyl-(2-phenoxyacetyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[oxolan-2-ylmethyl-(2-phenoxyacetyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[oxolan-2-ylmethyl-(2-phenoxyacetyl)amino]methyl]phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(CN(CC2CCCO2)C(=O)COc2ccccc2)cc1.
What is the InChIKey of [4-[[oxolan-2-ylmethyl-(2-phenoxyacetyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is DUGVSXUNOUWNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-29(24,25)28-19-11-9-17(10-12-19)14-22(15-20-8-5-13-26-20)21(23)16-27-18-6-3-2-4-7-18/h2-4,6-7,9-12,20H,5,8,13-16H2,1H3.
What are the key properties of [4-[[oxolan-2-ylmethyl-(2-phenoxyacetyl)amino]methyl]phenyl] methanesulfonate?
[4-[[oxolan-2-ylmethyl-(2-phenoxyacetyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 419.50 g/mol, XLogP of 2.61, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[oxolan-2-ylmethyl-(2-phenoxyacetyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 3982068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).