1-(5-bromo-2-methoxyphenyl)sulfonylazepane

C13H18BrNO3S — CID 839335

IUPAC1-(5-bromo-2-methoxyphenyl)sulfonylazepane
SMILESCOc1ccc(Br)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C13H18BrNO3S/c1-18-12-7-6-11(14)10-13(12)19(16,17)15-8-4-2-3-5-9-15/h6-7,10H,2-5,8-9H2,1H3
InChIKeyYOCVZMJFUABKJQ-UHFFFAOYSA-N
MW348.26 g/mol
LogP3.02
Rot. Bonds3

About 1-(5-bromo-2-methoxyphenyl)sulfonylazepane

1-(5-bromo-2-methoxyphenyl)sulfonylazepane (PubChem CID 839335) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)sulfonylazepane.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)sulfonylazepane
PubChem CID839335
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name1-(5-bromo-2-methoxyphenyl)sulfonylazepane
SMILESCOc1ccc(Br)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C13H18BrNO3S/c1-18-12-7-6-11(14)10-13(12)19(16,17)15-8-4-2-3-5-9-15/h6-7,10H,2-5,8-9H2,1H3
InChIKeyYOCVZMJFUABKJQ-UHFFFAOYSA-N
XLogP3.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)sulfonylazepane?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)sulfonylazepane (CID 839335) is 1-(5-bromo-2-methoxyphenyl)sulfonylazepane.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)sulfonylazepane?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)sulfonylazepane is COc1ccc(Br)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)sulfonylazepane?
The InChIKey is YOCVZMJFUABKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-18-12-7-6-11(14)10-13(12)19(16,17)15-8-4-2-3-5-9-15/h6-7,10H,2-5,8-9H2,1H3.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)sulfonylazepane?
1-(5-bromo-2-methoxyphenyl)sulfonylazepane has a molecular weight of 348.26 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)sulfonylazepane is sourced from PubChem (CID 839335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).