4-amino-2-(3-methylsulfonylthiomorpholin-4-yl)benzoic acid

C12H16N2O4S2 — CID 66382315

IUPAC4-amino-2-(3-methylsulfonylthiomorpholin-4-yl)benzoic acid
SMILESCS(=O)(=O)C1CSCCN1c1cc(N)ccc1C(=O)O
InChIInChI=1S/C12H16N2O4S2/c1-20(17,18)11-7-19-5-4-14(11)10-6-8(13)2-3-9(10)12(15)16/h2-3,6,11H,4-5,7,13H2,1H3,(H,15,16)
InChIKeyRWGYHAGLMSKADX-UHFFFAOYSA-N
MW316.40 g/mol
LogP0.89
Rot. Bonds3

About 4-amino-2-(3-methylsulfonylthiomorpholin-4-yl)benzoic acid

4-amino-2-(3-methylsulfonylthiomorpholin-4-yl)benzoic acid (PubChem CID 66382315) has the molecular formula C12H16N2O4S2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 4-amino-2-(3-methylsulfonylthiomorpholin-4-yl)benzoic acid.

Molecular Properties

Compound Name4-amino-2-(3-methylsulfonylthiomorpholin-4-yl)benzoic acid
PubChem CID66382315
Molecular FormulaC12H16N2O4S2
Molecular Weight316.40 g/mol
Exact Mass316.06
IUPAC Name4-amino-2-(3-methylsulfonylthiomorpholin-4-yl)benzoic acid
SMILESCS(=O)(=O)C1CSCCN1c1cc(N)ccc1C(=O)O
InChIInChI=1S/C12H16N2O4S2/c1-20(17,18)11-7-19-5-4-14(11)10-6-8(13)2-3-9(10)12(15)16/h2-3,6,11H,4-5,7,13H2,1H3,(H,15,16)
InChIKeyRWGYHAGLMSKADX-UHFFFAOYSA-N
XLogP0.89
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-methylsulfonylthiomorpholin-4-yl)benzoic acid?
The IUPAC name of 4-amino-2-(3-methylsulfonylthiomorpholin-4-yl)benzoic acid (CID 66382315) is 4-amino-2-(3-methylsulfonylthiomorpholin-4-yl)benzoic acid.
What is the SMILES notation for 4-amino-2-(3-methylsulfonylthiomorpholin-4-yl)benzoic acid?
The canonical SMILES for 4-amino-2-(3-methylsulfonylthiomorpholin-4-yl)benzoic acid is CS(=O)(=O)C1CSCCN1c1cc(N)ccc1C(=O)O.
What is the InChIKey of 4-amino-2-(3-methylsulfonylthiomorpholin-4-yl)benzoic acid?
The InChIKey is RWGYHAGLMSKADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S2/c1-20(17,18)11-7-19-5-4-14(11)10-6-8(13)2-3-9(10)12(15)16/h2-3,6,11H,4-5,7,13H2,1H3,(H,15,16).
What are the key properties of 4-amino-2-(3-methylsulfonylthiomorpholin-4-yl)benzoic acid?
4-amino-2-(3-methylsulfonylthiomorpholin-4-yl)benzoic acid has a molecular weight of 316.40 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-methylsulfonylthiomorpholin-4-yl)benzoic acid is sourced from PubChem (CID 66382315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).