1-[3-(hydroxymethyl)morpholin-4-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone

C16H23NO5S — CID 71785833

IUPAC1-[3-(hydroxymethyl)morpholin-4-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
SMILESCC(C)S(=O)(=O)c1ccc(CC(=O)N2CCOCC2CO)cc1
InChIInChI=1S/C16H23NO5S/c1-12(2)23(20,21)15-5-3-13(4-6-15)9-16(19)17-7-8-22-11-14(17)10-18/h3-6,12,14,18H,7-11H2,1-2H3
InChIKeyDHAQBIUAERXAAY-UHFFFAOYSA-N
MW341.43 g/mol
LogP0.63
Rot. Bonds5

About 1-[3-(hydroxymethyl)morpholin-4-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone

1-[3-(hydroxymethyl)morpholin-4-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone (PubChem CID 71785833) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)morpholin-4-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)morpholin-4-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
PubChem CID71785833
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Name1-[3-(hydroxymethyl)morpholin-4-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
SMILESCC(C)S(=O)(=O)c1ccc(CC(=O)N2CCOCC2CO)cc1
InChIInChI=1S/C16H23NO5S/c1-12(2)23(20,21)15-5-3-13(4-6-15)9-16(19)17-7-8-22-11-14(17)10-18/h3-6,12,14,18H,7-11H2,1-2H3
InChIKeyDHAQBIUAERXAAY-UHFFFAOYSA-N
XLogP0.63
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)morpholin-4-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?
The IUPAC name of 1-[3-(hydroxymethyl)morpholin-4-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone (CID 71785833) is 1-[3-(hydroxymethyl)morpholin-4-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone.
What is the SMILES notation for 1-[3-(hydroxymethyl)morpholin-4-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?
The canonical SMILES for 1-[3-(hydroxymethyl)morpholin-4-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone is CC(C)S(=O)(=O)c1ccc(CC(=O)N2CCOCC2CO)cc1.
What is the InChIKey of 1-[3-(hydroxymethyl)morpholin-4-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?
The InChIKey is DHAQBIUAERXAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-12(2)23(20,21)15-5-3-13(4-6-15)9-16(19)17-7-8-22-11-14(17)10-18/h3-6,12,14,18H,7-11H2,1-2H3.
What are the key properties of 1-[3-(hydroxymethyl)morpholin-4-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?
1-[3-(hydroxymethyl)morpholin-4-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone has a molecular weight of 341.43 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)morpholin-4-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone is sourced from PubChem (CID 71785833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).