5-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)pyridine-3-carboxylic acid

C12H15BrN2O4S2 — CID 66377186

IUPAC5-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)pyridine-3-carboxylic acid
SMILESCCS(=O)(=O)C1CSCCN1c1ncc(Br)cc1C(=O)O
InChIInChI=1S/C12H15BrN2O4S2/c1-2-21(18,19)10-7-20-4-3-15(10)11-9(12(16)17)5-8(13)6-14-11/h5-6,10H,2-4,7H2,1H3,(H,16,17)
InChIKeyDJMMIDAGDYWWOB-UHFFFAOYSA-N
MW395.30 g/mol
LogP1.86
Rot. Bonds4

About 5-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)pyridine-3-carboxylic acid

5-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)pyridine-3-carboxylic acid (PubChem CID 66377186) has the molecular formula C12H15BrN2O4S2 and a molecular weight of 395.30 g/mol. Its IUPAC name is 5-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)pyridine-3-carboxylic acid
PubChem CID66377186
Molecular FormulaC12H15BrN2O4S2
Molecular Weight395.30 g/mol
Exact Mass393.97
IUPAC Name5-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)pyridine-3-carboxylic acid
SMILESCCS(=O)(=O)C1CSCCN1c1ncc(Br)cc1C(=O)O
InChIInChI=1S/C12H15BrN2O4S2/c1-2-21(18,19)10-7-20-4-3-15(10)11-9(12(16)17)5-8(13)6-14-11/h5-6,10H,2-4,7H2,1H3,(H,16,17)
InChIKeyDJMMIDAGDYWWOB-UHFFFAOYSA-N
XLogP1.86
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)pyridine-3-carboxylic acid?
The IUPAC name of 5-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)pyridine-3-carboxylic acid (CID 66377186) is 5-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)pyridine-3-carboxylic acid is CCS(=O)(=O)C1CSCCN1c1ncc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)pyridine-3-carboxylic acid?
The InChIKey is DJMMIDAGDYWWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4S2/c1-2-21(18,19)10-7-20-4-3-15(10)11-9(12(16)17)5-8(13)6-14-11/h5-6,10H,2-4,7H2,1H3,(H,16,17).
What are the key properties of 5-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)pyridine-3-carboxylic acid?
5-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)pyridine-3-carboxylic acid has a molecular weight of 395.30 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 66377186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).