4-(5-bromo-2-methoxyphenyl)sulfonyl-2-methyl-1,4-oxazepane

C13H18BrNO4S — CID 62967481

IUPAC4-(5-bromo-2-methoxyphenyl)sulfonyl-2-methyl-1,4-oxazepane
SMILESCOc1ccc(Br)cc1S(=O)(=O)N1CCCOC(C)C1
InChIInChI=1S/C13H18BrNO4S/c1-10-9-15(6-3-7-19-10)20(16,17)13-8-11(14)4-5-12(13)18-2/h4-5,8,10H,3,6-7,9H2,1-2H3
InChIKeyLCZYFHGEWCIATI-UHFFFAOYSA-N
MW364.26 g/mol
LogP2.26
Rot. Bonds3

About 4-(5-bromo-2-methoxyphenyl)sulfonyl-2-methyl-1,4-oxazepane

4-(5-bromo-2-methoxyphenyl)sulfonyl-2-methyl-1,4-oxazepane (PubChem CID 62967481) has the molecular formula C13H18BrNO4S and a molecular weight of 364.26 g/mol. Its IUPAC name is 4-(5-bromo-2-methoxyphenyl)sulfonyl-2-methyl-1,4-oxazepane.

Molecular Properties

Compound Name4-(5-bromo-2-methoxyphenyl)sulfonyl-2-methyl-1,4-oxazepane
PubChem CID62967481
Molecular FormulaC13H18BrNO4S
Molecular Weight364.26 g/mol
Exact Mass363.01
IUPAC Name4-(5-bromo-2-methoxyphenyl)sulfonyl-2-methyl-1,4-oxazepane
SMILESCOc1ccc(Br)cc1S(=O)(=O)N1CCCOC(C)C1
InChIInChI=1S/C13H18BrNO4S/c1-10-9-15(6-3-7-19-10)20(16,17)13-8-11(14)4-5-12(13)18-2/h4-5,8,10H,3,6-7,9H2,1-2H3
InChIKeyLCZYFHGEWCIATI-UHFFFAOYSA-N
XLogP2.26
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpiperazine
CID 65449942
[3-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]methanol
CID 102704043
(2R,6R)-4-[1-(5-bromo-2-methoxyphenyl)sulfonylpiperidin-4-yl]-2,6-dimethylmorpholine
CID 51728032
3-bromo-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 62986710
1-[1-(5-bromo-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977607
2-[1-(5-bromo-2-methoxyphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 120727155
4-(2,5-dibromo-4-methylphenyl)sulfonyl-2-methyl-1,4-oxazepane
CID 80708119
5-bromo-2-(2-methylmorpholin-4-yl)sulfonylaniline
CID 43257108
(3S)-1-(5-bromo-2-ethoxyphenyl)sulfonyl-3-methylpiperidine
CID 27211044
1-(5-bromo-2-methoxyphenyl)sulfonyl-4,4-dimethylpiperidine
CID 62922390
1-(5-bromo-2-methoxyphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119979931
[1-(5-bromo-2-methoxyphenyl)sulfonylpiperidin-4-yl]methanamine;hydrochloride
CID 119963757

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-methoxyphenyl)sulfonyl-2-methyl-1,4-oxazepane?
The IUPAC name of 4-(5-bromo-2-methoxyphenyl)sulfonyl-2-methyl-1,4-oxazepane (CID 62967481) is 4-(5-bromo-2-methoxyphenyl)sulfonyl-2-methyl-1,4-oxazepane.
What is the SMILES notation for 4-(5-bromo-2-methoxyphenyl)sulfonyl-2-methyl-1,4-oxazepane?
The canonical SMILES for 4-(5-bromo-2-methoxyphenyl)sulfonyl-2-methyl-1,4-oxazepane is COc1ccc(Br)cc1S(=O)(=O)N1CCCOC(C)C1.
What is the InChIKey of 4-(5-bromo-2-methoxyphenyl)sulfonyl-2-methyl-1,4-oxazepane?
The InChIKey is LCZYFHGEWCIATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4S/c1-10-9-15(6-3-7-19-10)20(16,17)13-8-11(14)4-5-12(13)18-2/h4-5,8,10H,3,6-7,9H2,1-2H3.
What are the key properties of 4-(5-bromo-2-methoxyphenyl)sulfonyl-2-methyl-1,4-oxazepane?
4-(5-bromo-2-methoxyphenyl)sulfonyl-2-methyl-1,4-oxazepane has a molecular weight of 364.26 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-methoxyphenyl)sulfonyl-2-methyl-1,4-oxazepane is sourced from PubChem (CID 62967481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).