4-(2-bromophenyl)sulfonyl-3-methylsulfonylthiomorpholine

C11H14BrNO4S3 — CID 66384439

IUPAC4-(2-bromophenyl)sulfonyl-3-methylsulfonylthiomorpholine
SMILESCS(=O)(=O)C1CSCCN1S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C11H14BrNO4S3/c1-19(14,15)11-8-18-7-6-13(11)20(16,17)10-5-3-2-4-9(10)12/h2-5,11H,6-8H2,1H3
InChIKeyCOBANZJWZKTRKD-UHFFFAOYSA-N
MW400.34 g/mol
LogP1.56
Rot. Bonds3

About 4-(2-bromophenyl)sulfonyl-3-methylsulfonylthiomorpholine

4-(2-bromophenyl)sulfonyl-3-methylsulfonylthiomorpholine (PubChem CID 66384439) has the molecular formula C11H14BrNO4S3 and a molecular weight of 400.34 g/mol. Its IUPAC name is 4-(2-bromophenyl)sulfonyl-3-methylsulfonylthiomorpholine.

Molecular Properties

Compound Name4-(2-bromophenyl)sulfonyl-3-methylsulfonylthiomorpholine
PubChem CID66384439
Molecular FormulaC11H14BrNO4S3
Molecular Weight400.34 g/mol
Exact Mass398.93
IUPAC Name4-(2-bromophenyl)sulfonyl-3-methylsulfonylthiomorpholine
SMILESCS(=O)(=O)C1CSCCN1S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C11H14BrNO4S3/c1-19(14,15)11-8-18-7-6-13(11)20(16,17)10-5-3-2-4-9(10)12/h2-5,11H,6-8H2,1H3
InChIKeyCOBANZJWZKTRKD-UHFFFAOYSA-N
XLogP1.56
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.34
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
CID 66382764
2-fluoro-6-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
CID 66381991
4-(2-bromophenyl)sulfonyl-2,3-dimethylthiomorpholine
CID 115634660
5-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
CID 66381989
4-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
CID 66381988
4-[2-bromo-5-(chloromethyl)thiophen-3-yl]sulfonyl-3-methylsulfonylthiomorpholine
CID 66381886
4-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
CID 66383350
3-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
CID 66383927
3-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
CID 66383160
4-(6-bromo-2-pyridinyl)-3-methylsulfonylthiomorpholine
CID 66383475
4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]-3-methylsulfonylthiomorpholine
CID 66382849
(3-bromo-2-pyridinyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
CID 107519120

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenyl)sulfonyl-3-methylsulfonylthiomorpholine?
The IUPAC name of 4-(2-bromophenyl)sulfonyl-3-methylsulfonylthiomorpholine (CID 66384439) is 4-(2-bromophenyl)sulfonyl-3-methylsulfonylthiomorpholine.
What is the SMILES notation for 4-(2-bromophenyl)sulfonyl-3-methylsulfonylthiomorpholine?
The canonical SMILES for 4-(2-bromophenyl)sulfonyl-3-methylsulfonylthiomorpholine is CS(=O)(=O)C1CSCCN1S(=O)(=O)c1ccccc1Br.
What is the InChIKey of 4-(2-bromophenyl)sulfonyl-3-methylsulfonylthiomorpholine?
The InChIKey is COBANZJWZKTRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO4S3/c1-19(14,15)11-8-18-7-6-13(11)20(16,17)10-5-3-2-4-9(10)12/h2-5,11H,6-8H2,1H3.
What are the key properties of 4-(2-bromophenyl)sulfonyl-3-methylsulfonylthiomorpholine?
4-(2-bromophenyl)sulfonyl-3-methylsulfonylthiomorpholine has a molecular weight of 400.34 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenyl)sulfonyl-3-methylsulfonylthiomorpholine is sourced from PubChem (CID 66384439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).