2-(2-aminophenoxy)-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone

C13H18N2O4S2 — CID 66381773

IUPAC2-(2-aminophenoxy)-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone
SMILESCS(=O)(=O)C1CSCCN1C(=O)COc1ccccc1N
InChIInChI=1S/C13H18N2O4S2/c1-21(17,18)13-9-20-7-6-15(13)12(16)8-19-11-5-3-2-4-10(11)14/h2-5,13H,6-9,14H2,1H3
InChIKeyCBVRYQJXCOLPFJ-UHFFFAOYSA-N
MW330.43 g/mol
LogP0.59
Rot. Bonds4

About 2-(2-aminophenoxy)-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone

2-(2-aminophenoxy)-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone (PubChem CID 66381773) has the molecular formula C13H18N2O4S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 2-(2-aminophenoxy)-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone.

Molecular Properties

Compound Name2-(2-aminophenoxy)-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone
PubChem CID66381773
Molecular FormulaC13H18N2O4S2
Molecular Weight330.43 g/mol
Exact Mass330.07
IUPAC Name2-(2-aminophenoxy)-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone
SMILESCS(=O)(=O)C1CSCCN1C(=O)COc1ccccc1N
InChIInChI=1S/C13H18N2O4S2/c1-21(17,18)13-9-20-7-6-15(13)12(16)8-19-11-5-3-2-4-10(11)14/h2-5,13H,6-9,14H2,1H3
InChIKeyCBVRYQJXCOLPFJ-UHFFFAOYSA-N
XLogP0.59
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminoethoxy)-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone
CID 79478289
2-[2-(3-methylsulfonylthiomorpholin-4-yl)-2-oxoethoxy]acetic acid
CID 66384334
4-(3-methylsulfonylthiomorpholin-4-yl)-4-oxobutanoic acid
CID 66384140
3-(3-methylsulfonylthiomorpholin-4-yl)-3-oxopropanethioamide
CID 66384218
2-(2-aminophenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 61026528
3-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)propan-1-one
CID 66384162
(4-aminophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
CID 66383330
2-(2-aminophenoxy)-1-(2,5-dimethylmorpholin-4-yl)ethanone
CID 43544132
2-(4-methylphenyl)sulfanyl-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone
CID 125130608
5-amino-4-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)pentan-1-one
CID 82688884
[(3S)-2,3-dihydro-1-benzothiophen-3-yl]-[(3S)-3-methylsulfonylthiomorpholin-4-yl]methanone
CID 125131198
4-[2-(2-aminophenoxy)acetyl]-3-methylpiperazin-2-one
CID 55217652

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenoxy)-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone?
The IUPAC name of 2-(2-aminophenoxy)-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone (CID 66381773) is 2-(2-aminophenoxy)-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone.
What is the SMILES notation for 2-(2-aminophenoxy)-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone?
The canonical SMILES for 2-(2-aminophenoxy)-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone is CS(=O)(=O)C1CSCCN1C(=O)COc1ccccc1N.
What is the InChIKey of 2-(2-aminophenoxy)-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone?
The InChIKey is CBVRYQJXCOLPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S2/c1-21(17,18)13-9-20-7-6-15(13)12(16)8-19-11-5-3-2-4-10(11)14/h2-5,13H,6-9,14H2,1H3.
What are the key properties of 2-(2-aminophenoxy)-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone?
2-(2-aminophenoxy)-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone has a molecular weight of 330.43 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenoxy)-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone is sourced from PubChem (CID 66381773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).