3-[[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]methyl]oxolan-3-ol

C14H21NO5S — CID 106100744

IUPAC3-[[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]methyl]oxolan-3-ol
SMILESCS(=O)(=O)c1ccc(C(O)CNCC2(O)CCOC2)cc1
InChIInChI=1S/C14H21NO5S/c1-21(18,19)12-4-2-11(3-5-12)13(16)8-15-9-14(17)6-7-20-10-14/h2-5,13,15-17H,6-10H2,1H3
InChIKeyNDWBGXUTEKJZTA-UHFFFAOYSA-N
MW315.39 g/mol
LogP-0.14
Rot. Bonds6

About 3-[[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]methyl]oxolan-3-ol

3-[[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]methyl]oxolan-3-ol (PubChem CID 106100744) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 3-[[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]methyl]oxolan-3-ol.

Molecular Properties

Compound Name3-[[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]methyl]oxolan-3-ol
PubChem CID106100744
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name3-[[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]methyl]oxolan-3-ol
SMILESCS(=O)(=O)c1ccc(C(O)CNCC2(O)CCOC2)cc1
InChIInChI=1S/C14H21NO5S/c1-21(18,19)12-4-2-11(3-5-12)13(16)8-15-9-14(17)6-7-20-10-14/h2-5,13,15-17H,6-10H2,1H3
InChIKeyNDWBGXUTEKJZTA-UHFFFAOYSA-N
XLogP-0.14
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]oxolan-3-ol
CID 114143445
4-[[[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]methyl]oxan-4-ol
CID 81133889
4-[[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]methyl]oxan-4-ol
CID 81130882
1-(4-methylsulfonylphenyl)-2-(oxan-3-ylmethylamino)ethanol
CID 61019335
3-[[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]methyl]oxolan-3-ol
CID 106100636
2-[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]acetamide
CID 60900367
3-[(2-methylsulfonylanilino)methyl]oxolan-3-ol
CID 113337725
2-[(1-methylpyrrolidin-3-yl)methylamino]-1-(4-methylsulfonylphenyl)ethanol
CID 60908996
2-(4-methylpentylamino)-1-(4-methylsulfonylphenyl)ethanol
CID 60969570
4-[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]-3-methylbutan-1-ol
CID 66090470
1-(4-methylsulfonylphenyl)-2-[(4-propan-2-ylphenyl)methylamino]ethanol
CID 166178913
2-(furan-2-ylmethylamino)-1-(4-methylsulfonylphenyl)ethanol
CID 60901127

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]methyl]oxolan-3-ol?
The IUPAC name of 3-[[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]methyl]oxolan-3-ol (CID 106100744) is 3-[[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]methyl]oxolan-3-ol.
What is the SMILES notation for 3-[[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]methyl]oxolan-3-ol?
The canonical SMILES for 3-[[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]methyl]oxolan-3-ol is CS(=O)(=O)c1ccc(C(O)CNCC2(O)CCOC2)cc1.
What is the InChIKey of 3-[[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]methyl]oxolan-3-ol?
The InChIKey is NDWBGXUTEKJZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-21(18,19)12-4-2-11(3-5-12)13(16)8-15-9-14(17)6-7-20-10-14/h2-5,13,15-17H,6-10H2,1H3.
What are the key properties of 3-[[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]methyl]oxolan-3-ol?
3-[[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]methyl]oxolan-3-ol has a molecular weight of 315.39 g/mol, XLogP of -0.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]methyl]oxolan-3-ol is sourced from PubChem (CID 106100744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).