1-(4-methylsulfonylphenyl)-2-(oxan-3-ylmethylamino)ethanol

C15H23NO4S — CID 61019335

IUPAC1-(4-methylsulfonylphenyl)-2-(oxan-3-ylmethylamino)ethanol
SMILESCS(=O)(=O)c1ccc(C(O)CNCC2CCCOC2)cc1
InChIInChI=1S/C15H23NO4S/c1-21(18,19)14-6-4-13(5-7-14)15(17)10-16-9-12-3-2-8-20-11-12/h4-7,12,15-17H,2-3,8-11H2,1H3
InChIKeyMTJYGNIYEHOABM-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.14
Rot. Bonds6

About 1-(4-methylsulfonylphenyl)-2-(oxan-3-ylmethylamino)ethanol

1-(4-methylsulfonylphenyl)-2-(oxan-3-ylmethylamino)ethanol (PubChem CID 61019335) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 1-(4-methylsulfonylphenyl)-2-(oxan-3-ylmethylamino)ethanol.

Molecular Properties

Compound Name1-(4-methylsulfonylphenyl)-2-(oxan-3-ylmethylamino)ethanol
PubChem CID61019335
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name1-(4-methylsulfonylphenyl)-2-(oxan-3-ylmethylamino)ethanol
SMILESCS(=O)(=O)c1ccc(C(O)CNCC2CCCOC2)cc1
InChIInChI=1S/C15H23NO4S/c1-21(18,19)14-6-4-13(5-7-14)15(17)10-16-9-12-3-2-8-20-11-12/h4-7,12,15-17H,2-3,8-11H2,1H3
InChIKeyMTJYGNIYEHOABM-UHFFFAOYSA-N
XLogP1.14
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(oxan-3-ylmethylamino)-1-(4-propan-2-ylphenyl)ethanol
CID 61019224
2-[(1-methylpyrrolidin-3-yl)methylamino]-1-(4-methylsulfonylphenyl)ethanol
CID 60908996
1-(4-methylsulfonylphenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 54931797
2-(cyclobutylamino)-1-(4-methylsulfonylphenyl)ethanol
CID 62414957
2-(oxan-3-ylmethylamino)-1-thiophen-2-ylethanol
CID 61020491
3-[[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]methyl]oxolan-3-ol
CID 106100744
2-[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]acetamide
CID 60900367
1-(4-methylsulfonylphenyl)-2-morpholin-3-ylethanol
CID 81465901
2-[bis(cyclopropylmethyl)amino]-1-(4-methylsulfonylphenyl)ethanol
CID 111382017
N,N-diethyl-N'-(oxan-3-ylmethyl)-1-phenylethane-1,2-diamine
CID 63736846
2-[(3-methylcyclohexyl)amino]-1-(4-methylsulfonylphenyl)ethanol
CID 60899511
4-acetyl-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 47320408

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylphenyl)-2-(oxan-3-ylmethylamino)ethanol?
The IUPAC name of 1-(4-methylsulfonylphenyl)-2-(oxan-3-ylmethylamino)ethanol (CID 61019335) is 1-(4-methylsulfonylphenyl)-2-(oxan-3-ylmethylamino)ethanol.
What is the SMILES notation for 1-(4-methylsulfonylphenyl)-2-(oxan-3-ylmethylamino)ethanol?
The canonical SMILES for 1-(4-methylsulfonylphenyl)-2-(oxan-3-ylmethylamino)ethanol is CS(=O)(=O)c1ccc(C(O)CNCC2CCCOC2)cc1.
What is the InChIKey of 1-(4-methylsulfonylphenyl)-2-(oxan-3-ylmethylamino)ethanol?
The InChIKey is MTJYGNIYEHOABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-21(18,19)14-6-4-13(5-7-14)15(17)10-16-9-12-3-2-8-20-11-12/h4-7,12,15-17H,2-3,8-11H2,1H3.
What are the key properties of 1-(4-methylsulfonylphenyl)-2-(oxan-3-ylmethylamino)ethanol?
1-(4-methylsulfonylphenyl)-2-(oxan-3-ylmethylamino)ethanol has a molecular weight of 313.42 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylphenyl)-2-(oxan-3-ylmethylamino)ethanol is sourced from PubChem (CID 61019335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).