4-[(5-bromo-3-pyridinyl)sulfonyl]-2,2-dimethylthiomorpholine

C11H15BrN2O2S2 — CID 113252456

IUPAC4-[(5-bromo-3-pyridinyl)sulfonyl]-2,2-dimethylthiomorpholine
SMILESCC1(C)CN(S(=O)(=O)c2cncc(Br)c2)CCS1
InChIInChI=1S/C11H15BrN2O2S2/c1-11(2)8-14(3-4-17-11)18(15,16)10-5-9(12)6-13-7-10/h5-7H,3-4,8H2,1-2H3
InChIKeyHBMLEVUBILBICV-UHFFFAOYSA-N
MW351.29 g/mol
LogP2.36
Rot. Bonds2

About 4-[(5-bromo-3-pyridinyl)sulfonyl]-2,2-dimethylthiomorpholine

4-[(5-bromo-3-pyridinyl)sulfonyl]-2,2-dimethylthiomorpholine (PubChem CID 113252456) has the molecular formula C11H15BrN2O2S2 and a molecular weight of 351.29 g/mol. Its IUPAC name is 4-[(5-bromo-3-pyridinyl)sulfonyl]-2,2-dimethylthiomorpholine.

Molecular Properties

Compound Name4-[(5-bromo-3-pyridinyl)sulfonyl]-2,2-dimethylthiomorpholine
PubChem CID113252456
Molecular FormulaC11H15BrN2O2S2
Molecular Weight351.29 g/mol
Exact Mass349.98
IUPAC Name4-[(5-bromo-3-pyridinyl)sulfonyl]-2,2-dimethylthiomorpholine
SMILESCC1(C)CN(S(=O)(=O)c2cncc(Br)c2)CCS1
InChIInChI=1S/C11H15BrN2O2S2/c1-11(2)8-14(3-4-17-11)18(15,16)10-5-9(12)6-13-7-10/h5-7H,3-4,8H2,1-2H3
InChIKeyHBMLEVUBILBICV-UHFFFAOYSA-N
XLogP2.36
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-3-pyridinyl)sulfonyl]-2,2-dimethylthiomorpholine?
The IUPAC name of 4-[(5-bromo-3-pyridinyl)sulfonyl]-2,2-dimethylthiomorpholine (CID 113252456) is 4-[(5-bromo-3-pyridinyl)sulfonyl]-2,2-dimethylthiomorpholine.
What is the SMILES notation for 4-[(5-bromo-3-pyridinyl)sulfonyl]-2,2-dimethylthiomorpholine?
The canonical SMILES for 4-[(5-bromo-3-pyridinyl)sulfonyl]-2,2-dimethylthiomorpholine is CC1(C)CN(S(=O)(=O)c2cncc(Br)c2)CCS1.
What is the InChIKey of 4-[(5-bromo-3-pyridinyl)sulfonyl]-2,2-dimethylthiomorpholine?
The InChIKey is HBMLEVUBILBICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2S2/c1-11(2)8-14(3-4-17-11)18(15,16)10-5-9(12)6-13-7-10/h5-7H,3-4,8H2,1-2H3.
What are the key properties of 4-[(5-bromo-3-pyridinyl)sulfonyl]-2,2-dimethylthiomorpholine?
4-[(5-bromo-3-pyridinyl)sulfonyl]-2,2-dimethylthiomorpholine has a molecular weight of 351.29 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-3-pyridinyl)sulfonyl]-2,2-dimethylthiomorpholine is sourced from PubChem (CID 113252456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).