2-(3-ethylsulfonylthiomorpholin-4-yl)benzoic acid

C13H17NO4S2 — CID 66377379

IUPAC2-(3-ethylsulfonylthiomorpholin-4-yl)benzoic acid
SMILESCCS(=O)(=O)C1CSCCN1c1ccccc1C(=O)O
InChIInChI=1S/C13H17NO4S2/c1-2-20(17,18)12-9-19-8-7-14(12)11-6-4-3-5-10(11)13(15)16/h3-6,12H,2,7-9H2,1H3,(H,15,16)
InChIKeyWJJVBTRSMMPDNY-UHFFFAOYSA-N
MW315.42 g/mol
LogP1.70
Rot. Bonds4

About 2-(3-ethylsulfonylthiomorpholin-4-yl)benzoic acid

2-(3-ethylsulfonylthiomorpholin-4-yl)benzoic acid (PubChem CID 66377379) has the molecular formula C13H17NO4S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 2-(3-ethylsulfonylthiomorpholin-4-yl)benzoic acid.

Molecular Properties

Compound Name2-(3-ethylsulfonylthiomorpholin-4-yl)benzoic acid
PubChem CID66377379
Molecular FormulaC13H17NO4S2
Molecular Weight315.42 g/mol
Exact Mass315.06
IUPAC Name2-(3-ethylsulfonylthiomorpholin-4-yl)benzoic acid
SMILESCCS(=O)(=O)C1CSCCN1c1ccccc1C(=O)O
InChIInChI=1S/C13H17NO4S2/c1-2-20(17,18)12-9-19-8-7-14(12)11-6-4-3-5-10(11)13(15)16/h3-6,12H,2,7-9H2,1H3,(H,15,16)
InChIKeyWJJVBTRSMMPDNY-UHFFFAOYSA-N
XLogP1.70
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3-ethylsulfonylthiomorpholin-4-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-ethylsulfonylthiomorpholin-4-yl)aniline
CID 66383708
(1R)-1-[2-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]ethanamine
CID 66376534
(1R)-1-[2-(3-ethylsulfonylthiomorpholin-4-yl)-6-fluorophenyl]ethanol
CID 79035720
1-[4-(3-ethylsulfonylthiomorpholin-4-yl)-3-fluorophenyl]ethanone
CID 66384669
2-bromo-6-(3-ethylsulfonylthiomorpholin-4-yl)benzonitrile
CID 114881163
[4-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylphenyl]methanol
CID 66378089
5-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)pyridine-3-carboxylic acid
CID 66377186
1-[2-(3-ethylsulfonylthiomorpholin-4-yl)-6-fluorophenyl]ethanamine
CID 66376147
[2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]methanamine
CID 66372294
3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)benzoic acid
CID 66384223
1-(3-ethylsulfonylthiomorpholin-4-yl)-3-phenylpropan-2-one
CID 66378285
4-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)benzenecarbothioamide
CID 114903334

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonylthiomorpholin-4-yl)benzoic acid?
The IUPAC name of 2-(3-ethylsulfonylthiomorpholin-4-yl)benzoic acid (CID 66377379) is 2-(3-ethylsulfonylthiomorpholin-4-yl)benzoic acid.
What is the SMILES notation for 2-(3-ethylsulfonylthiomorpholin-4-yl)benzoic acid?
The canonical SMILES for 2-(3-ethylsulfonylthiomorpholin-4-yl)benzoic acid is CCS(=O)(=O)C1CSCCN1c1ccccc1C(=O)O.
What is the InChIKey of 2-(3-ethylsulfonylthiomorpholin-4-yl)benzoic acid?
The InChIKey is WJJVBTRSMMPDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S2/c1-2-20(17,18)12-9-19-8-7-14(12)11-6-4-3-5-10(11)13(15)16/h3-6,12H,2,7-9H2,1H3,(H,15,16).
What are the key properties of 2-(3-ethylsulfonylthiomorpholin-4-yl)benzoic acid?
2-(3-ethylsulfonylthiomorpholin-4-yl)benzoic acid has a molecular weight of 315.42 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonylthiomorpholin-4-yl)benzoic acid is sourced from PubChem (CID 66377379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).