1-[2-(4-methylsulfonylphenoxy)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]urea

C15H22N2O5S — CID 95758235

IUPAC1-[2-(4-methylsulfonylphenoxy)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCS(=O)(=O)c1ccc(OCCNC(=O)NC[C@@H]2CCCO2)cc1
InChIInChI=1S/C15H22N2O5S/c1-23(19,20)14-6-4-12(5-7-14)22-10-8-16-15(18)17-11-13-3-2-9-21-13/h4-7,13H,2-3,8-11H2,1H3,(H2,16,17,18)/t13-/m0/s1
InChIKeyIJLMOUNYZWSKJK-ZDUSSCGKSA-N
MW342.42 g/mol
LogP0.95
Rot. Bonds7

About 1-[2-(4-methylsulfonylphenoxy)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]urea

1-[2-(4-methylsulfonylphenoxy)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]urea (PubChem CID 95758235) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is 1-[2-(4-methylsulfonylphenoxy)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[2-(4-methylsulfonylphenoxy)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
PubChem CID95758235
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name1-[2-(4-methylsulfonylphenoxy)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCS(=O)(=O)c1ccc(OCCNC(=O)NC[C@@H]2CCCO2)cc1
InChIInChI=1S/C15H22N2O5S/c1-23(19,20)14-6-4-12(5-7-14)22-10-8-16-15(18)17-11-13-3-2-9-21-13/h4-7,13H,2-3,8-11H2,1H3,(H2,16,17,18)/t13-/m0/s1
InChIKeyIJLMOUNYZWSKJK-ZDUSSCGKSA-N
XLogP0.95
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-methylphenoxy)ethyl]-3-(oxolan-2-ylmethyl)urea
CID 47133756
1-[2-(3,5-dimethoxyphenoxy)ethyl]-3-(oxolan-2-ylmethyl)urea
CID 112975611
1-(oxolan-2-ylmethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974257
1-(oxolan-2-ylmethyl)-3-(2-quinolin-6-yloxyethyl)urea
CID 112975777
2-[4-(dimethylsulfamoyl)phenoxy]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 27261642
N-(oxolan-2-ylmethyl)-2-[4-(propylsulfamoyl)phenoxy]acetamide
CID 2955531
3-(4-methoxyphenoxy)-N-(oxolan-2-ylmethyl)propanamide
CID 17034638
1-[3-(2-methylsulfonylethoxy)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 95299403
2-(oxolan-2-ylmethylamino)-N-(2-phenoxyethyl)acetamide
CID 119684520
4-(2-ethoxyethoxy)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 41229837
4-[(4-ethoxyphenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 26871354
4-N-[2-(4-methoxyphenoxy)ethyl]-2-N-(oxolan-2-ylmethyl)pyridine-2,4-dicarboxamide
CID 109083297

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylsulfonylphenoxy)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
The IUPAC name of 1-[2-(4-methylsulfonylphenoxy)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]urea (CID 95758235) is 1-[2-(4-methylsulfonylphenoxy)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-[2-(4-methylsulfonylphenoxy)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 1-[2-(4-methylsulfonylphenoxy)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]urea is CS(=O)(=O)c1ccc(OCCNC(=O)NC[C@@H]2CCCO2)cc1.
What is the InChIKey of 1-[2-(4-methylsulfonylphenoxy)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
The InChIKey is IJLMOUNYZWSKJK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-23(19,20)14-6-4-12(5-7-14)22-10-8-16-15(18)17-11-13-3-2-9-21-13/h4-7,13H,2-3,8-11H2,1H3,(H2,16,17,18)/t13-/m0/s1.
What are the key properties of 1-[2-(4-methylsulfonylphenoxy)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
1-[2-(4-methylsulfonylphenoxy)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]urea has a molecular weight of 342.42 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylsulfonylphenoxy)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 95758235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).