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

C11H14BrClN2O2S2 — CID 113238159

IUPAC4-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-2,3-dimethylthiomorpholine
SMILESCC1SCCN(S(=O)(=O)c2cc(Br)cnc2Cl)C1C
InChIInChI=1S/C11H14BrClN2O2S2/c1-7-8(2)18-4-3-15(7)19(16,17)10-5-9(12)6-14-11(10)13/h5-8H,3-4H2,1-2H3
InChIKeyBYMGGSRTHXBILC-UHFFFAOYSA-N
MW385.74 g/mol
LogP3.01
Rot. Bonds2

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

4-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-2,3-dimethylthiomorpholine (PubChem CID 113238159) has the molecular formula C11H14BrClN2O2S2 and a molecular weight of 385.74 g/mol. Its IUPAC name is 4-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-2,3-dimethylthiomorpholine.

Molecular Properties

Compound Name4-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-2,3-dimethylthiomorpholine
PubChem CID113238159
Molecular FormulaC11H14BrClN2O2S2
Molecular Weight385.74 g/mol
Exact Mass383.94
IUPAC Name4-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-2,3-dimethylthiomorpholine
SMILESCC1SCCN(S(=O)(=O)c2cc(Br)cnc2Cl)C1C
InChIInChI=1S/C11H14BrClN2O2S2/c1-7-8(2)18-4-3-15(7)19(16,17)10-5-9(12)6-14-11(10)13/h5-8H,3-4H2,1-2H3
InChIKeyBYMGGSRTHXBILC-UHFFFAOYSA-N
XLogP3.01
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.74
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-2-methylthiomorpholine
CID 115611975
5-bromo-2-chloro-3-(2,4-dimethylpiperidin-1-yl)sulfonylpyridine
CID 62332316
4-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-3-methylpiperazin-2-one
CID 63362436
4-[(6-chloro-3-pyridinyl)sulfonyl]-2,3-dimethylthiomorpholine
CID 113238157
4-(2-bromophenyl)sulfonyl-2,3-dimethylthiomorpholine
CID 115634660
(2S,6R)-4-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-2,6-dimethylmorpholine
CID 103931384
5-bromo-2-chloro-3-(4-methoxypiperidin-1-yl)sulfonylpyridine
CID 55870113
4-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2,3-dimethylthiomorpholine
CID 114363719
4-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-1,4-thiazinane 1-oxide
CID 54975156
5-bromo-2-chloro-3-(3-methoxy-4-methylpiperidin-1-yl)sulfonylpyridine
CID 102675668
2,3-dimethyl-4-(2-methylphenyl)sulfonylthiomorpholine
CID 115671977
4-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]piperazine-2,6-dione
CID 66083027

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-2,3-dimethylthiomorpholine?
The IUPAC name of 4-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-2,3-dimethylthiomorpholine (CID 113238159) is 4-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-2,3-dimethylthiomorpholine.
What is the SMILES notation for 4-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-2,3-dimethylthiomorpholine?
The canonical SMILES for 4-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-2,3-dimethylthiomorpholine is CC1SCCN(S(=O)(=O)c2cc(Br)cnc2Cl)C1C.
What is the InChIKey of 4-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-2,3-dimethylthiomorpholine?
The InChIKey is BYMGGSRTHXBILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClN2O2S2/c1-7-8(2)18-4-3-15(7)19(16,17)10-5-9(12)6-14-11(10)13/h5-8H,3-4H2,1-2H3.
What are the key properties of 4-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-2,3-dimethylthiomorpholine?
4-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-2,3-dimethylthiomorpholine has a molecular weight of 385.74 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-2,3-dimethylthiomorpholine is sourced from PubChem (CID 113238159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).