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

C13H18BrNO2S — CID 876435

IUPAC1-(5-bromo-2-methylphenyl)sulfonylazepane
SMILESCc1ccc(Br)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C13H18BrNO2S/c1-11-6-7-12(14)10-13(11)18(16,17)15-8-4-2-3-5-9-15/h6-7,10H,2-5,8-9H2,1H3
InChIKeyVULKQHGBJXUNTE-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.32
Rot. Bonds2

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

1-(5-bromo-2-methylphenyl)sulfonylazepane (PubChem CID 876435) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 1-(5-bromo-2-methylphenyl)sulfonylazepane.

Molecular Properties

Compound Name1-(5-bromo-2-methylphenyl)sulfonylazepane
PubChem CID876435
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name1-(5-bromo-2-methylphenyl)sulfonylazepane
SMILESCc1ccc(Br)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C13H18BrNO2S/c1-11-6-7-12(14)10-13(11)18(16,17)15-8-4-2-3-5-9-15/h6-7,10H,2-5,8-9H2,1H3
InChIKeyVULKQHGBJXUNTE-UHFFFAOYSA-N
XLogP3.32
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylphenyl)sulfonylazepane?
The IUPAC name of 1-(5-bromo-2-methylphenyl)sulfonylazepane (CID 876435) is 1-(5-bromo-2-methylphenyl)sulfonylazepane.
What is the SMILES notation for 1-(5-bromo-2-methylphenyl)sulfonylazepane?
The canonical SMILES for 1-(5-bromo-2-methylphenyl)sulfonylazepane is Cc1ccc(Br)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 1-(5-bromo-2-methylphenyl)sulfonylazepane?
The InChIKey is VULKQHGBJXUNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-11-6-7-12(14)10-13(11)18(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-methylphenyl)sulfonylazepane?
1-(5-bromo-2-methylphenyl)sulfonylazepane has a molecular weight of 332.26 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylphenyl)sulfonylazepane is sourced from PubChem (CID 876435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).