1-[2-amino-4-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]ethanone

C14H20N2O3S2 — CID 104528988

IUPAC1-[2-amino-4-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]ethanone
SMILESCCS(=O)(=O)C1CSCCN1c1ccc(C(C)=O)c(N)c1
InChIInChI=1S/C14H20N2O3S2/c1-3-21(18,19)14-9-20-7-6-16(14)11-4-5-12(10(2)17)13(15)8-11/h4-5,8,14H,3,6-7,9,15H2,1-2H3
InChIKeyRYUNXKVQUWQZNQ-UHFFFAOYSA-N
MW328.46 g/mol
LogP1.79
Rot. Bonds4

About 1-[2-amino-4-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]ethanone

1-[2-amino-4-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]ethanone (PubChem CID 104528988) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 1-[2-amino-4-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-4-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]ethanone
PubChem CID104528988
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Name1-[2-amino-4-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]ethanone
SMILESCCS(=O)(=O)C1CSCCN1c1ccc(C(C)=O)c(N)c1
InChIInChI=1S/C14H20N2O3S2/c1-3-21(18,19)14-9-20-7-6-16(14)11-4-5-12(10(2)17)13(15)8-11/h4-5,8,14H,3,6-7,9,15H2,1-2H3
InChIKeyRYUNXKVQUWQZNQ-UHFFFAOYSA-N
XLogP1.79
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 51.79
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

4-[4-(bromomethyl)-3-methylphenyl]-3-ethylsulfonylthiomorpholine
CID 107084331
2-(3-ethylsulfonylthiomorpholin-4-yl)aniline
CID 66383708
2-(3-ethylsulfonylthiomorpholin-4-yl)benzoic acid
CID 66377379
1-[4-(3-ethylsulfonylthiomorpholin-4-yl)-3-fluorophenyl]ethanone
CID 66384669
4-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)benzenecarbothioamide
CID 114903334
1-[5-(3-ethylsulfonylthiomorpholin-4-yl)-2-pyridinyl]propan-1-ol
CID 115940486
1-[2-hydroxy-4-(3-methylthiomorpholin-4-yl)phenyl]ethanone
CID 79601018
5-(3-ethylsulfonylthiomorpholin-4-yl)pyridine-2-carbonitrile
CID 115487759
2-methyl-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarbothioamide
CID 81277243
4-amino-2-(3-methylsulfonylthiomorpholin-4-yl)benzoic acid
CID 66382315
(4-amino-3-bromophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66378521
5-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)pyridine-3-carboxylic acid
CID 66377186

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]ethanone?
The IUPAC name of 1-[2-amino-4-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]ethanone (CID 104528988) is 1-[2-amino-4-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-4-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]ethanone?
The canonical SMILES for 1-[2-amino-4-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]ethanone is CCS(=O)(=O)C1CSCCN1c1ccc(C(C)=O)c(N)c1.
What is the InChIKey of 1-[2-amino-4-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]ethanone?
The InChIKey is RYUNXKVQUWQZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c1-3-21(18,19)14-9-20-7-6-16(14)11-4-5-12(10(2)17)13(15)8-11/h4-5,8,14H,3,6-7,9,15H2,1-2H3.
What are the key properties of 1-[2-amino-4-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]ethanone?
1-[2-amino-4-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]ethanone has a molecular weight of 328.46 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]ethanone is sourced from PubChem (CID 104528988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).