4-(3-bromo-4-methoxyphenyl)sulfonyl-2-ethylthiomorpholine

C13H18BrNO3S2 — CID 115650859

IUPAC4-(3-bromo-4-methoxyphenyl)sulfonyl-2-ethylthiomorpholine
SMILESCCC1CN(S(=O)(=O)c2ccc(OC)c(Br)c2)CCS1
InChIInChI=1S/C13H18BrNO3S2/c1-3-10-9-15(6-7-19-10)20(16,17)11-4-5-13(18-2)12(14)8-11/h4-5,8,10H,3,6-7,9H2,1-2H3
InChIKeyVUBPQUVAHYKUKD-UHFFFAOYSA-N
MW380.33 g/mol
LogP2.97
Rot. Bonds4

About 4-(3-bromo-4-methoxyphenyl)sulfonyl-2-ethylthiomorpholine

4-(3-bromo-4-methoxyphenyl)sulfonyl-2-ethylthiomorpholine (PubChem CID 115650859) has the molecular formula C13H18BrNO3S2 and a molecular weight of 380.33 g/mol. Its IUPAC name is 4-(3-bromo-4-methoxyphenyl)sulfonyl-2-ethylthiomorpholine.

Molecular Properties

Compound Name4-(3-bromo-4-methoxyphenyl)sulfonyl-2-ethylthiomorpholine
PubChem CID115650859
Molecular FormulaC13H18BrNO3S2
Molecular Weight380.33 g/mol
Exact Mass378.99
IUPAC Name4-(3-bromo-4-methoxyphenyl)sulfonyl-2-ethylthiomorpholine
SMILESCCC1CN(S(=O)(=O)c2ccc(OC)c(Br)c2)CCS1
InChIInChI=1S/C13H18BrNO3S2/c1-3-10-9-15(6-7-19-10)20(16,17)11-4-5-13(18-2)12(14)8-11/h4-5,8,10H,3,6-7,9H2,1-2H3
InChIKeyVUBPQUVAHYKUKD-UHFFFAOYSA-N
XLogP2.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-4-methoxyphenyl)sulfonyl-4-ethylpiperidine
CID 61060166
4-(3-bromo-4-methoxyphenyl)sulfonyl-3-ethylpiperazin-2-one
CID 63600524
(3S)-1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-3-amine
CID 113282428
4-(2,5-dibromophenyl)sulfonyl-2-ethylthiomorpholine
CID 113242768
N-[4-(2-ethylthiomorpholin-4-yl)sulfonylphenyl]-3-iodo-4-methoxybenzamide
CID 155169521
1-(3-bromo-4-methoxyphenyl)sulfonylpiperidin-4-ol
CID 43502818
1-(3-bromo-4-methoxyphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959359
4-(5-bromo-2-methylphenyl)sulfonyl-2-ethylthiomorpholine
CID 115650834
4-(4-bromo-2-chlorophenyl)sulfonyl-2-ethylthiomorpholine
CID 115650840
4-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpiperazin-2-one
CID 63362640
[(3S,4S)-1-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]methanol
CID 129001945
(3R)-1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(1,3-dioxolan-2-yl)piperidine
CID 95345944

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-methoxyphenyl)sulfonyl-2-ethylthiomorpholine?
The IUPAC name of 4-(3-bromo-4-methoxyphenyl)sulfonyl-2-ethylthiomorpholine (CID 115650859) is 4-(3-bromo-4-methoxyphenyl)sulfonyl-2-ethylthiomorpholine.
What is the SMILES notation for 4-(3-bromo-4-methoxyphenyl)sulfonyl-2-ethylthiomorpholine?
The canonical SMILES for 4-(3-bromo-4-methoxyphenyl)sulfonyl-2-ethylthiomorpholine is CCC1CN(S(=O)(=O)c2ccc(OC)c(Br)c2)CCS1.
What is the InChIKey of 4-(3-bromo-4-methoxyphenyl)sulfonyl-2-ethylthiomorpholine?
The InChIKey is VUBPQUVAHYKUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S2/c1-3-10-9-15(6-7-19-10)20(16,17)11-4-5-13(18-2)12(14)8-11/h4-5,8,10H,3,6-7,9H2,1-2H3.
What are the key properties of 4-(3-bromo-4-methoxyphenyl)sulfonyl-2-ethylthiomorpholine?
4-(3-bromo-4-methoxyphenyl)sulfonyl-2-ethylthiomorpholine has a molecular weight of 380.33 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-methoxyphenyl)sulfonyl-2-ethylthiomorpholine is sourced from PubChem (CID 115650859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).