1-(4-bromophenyl)sulfonylazepane

C12H16BrNO2S — CID 710726

IUPAC1-(4-bromophenyl)sulfonylazepane
SMILESO=S(=O)(c1ccc(Br)cc1)N1CCCCCC1
InChIInChI=1S/C12H16BrNO2S/c13-11-5-7-12(8-6-11)17(15,16)14-9-3-1-2-4-10-14/h5-8H,1-4,9-10H2
InChIKeyCRHZHJNOPUDTDM-UHFFFAOYSA-N
MW318.24 g/mol
LogP3.01
Rot. Bonds2

About 1-(4-bromophenyl)sulfonylazepane

1-(4-bromophenyl)sulfonylazepane (PubChem CID 710726) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfonylazepane.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfonylazepane
PubChem CID710726
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Name1-(4-bromophenyl)sulfonylazepane
SMILESO=S(=O)(c1ccc(Br)cc1)N1CCCCCC1
InChIInChI=1S/C12H16BrNO2S/c13-11-5-7-12(8-6-11)17(15,16)14-9-3-1-2-4-10-14/h5-8H,1-4,9-10H2
InChIKeyCRHZHJNOPUDTDM-UHFFFAOYSA-N
XLogP3.01
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfonylazepane?
The IUPAC name of 1-(4-bromophenyl)sulfonylazepane (CID 710726) is 1-(4-bromophenyl)sulfonylazepane.
What is the SMILES notation for 1-(4-bromophenyl)sulfonylazepane?
The canonical SMILES for 1-(4-bromophenyl)sulfonylazepane is O=S(=O)(c1ccc(Br)cc1)N1CCCCCC1.
What is the InChIKey of 1-(4-bromophenyl)sulfonylazepane?
The InChIKey is CRHZHJNOPUDTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c13-11-5-7-12(8-6-11)17(15,16)14-9-3-1-2-4-10-14/h5-8H,1-4,9-10H2.
What are the key properties of 1-(4-bromophenyl)sulfonylazepane?
1-(4-bromophenyl)sulfonylazepane has a molecular weight of 318.24 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfonylazepane is sourced from PubChem (CID 710726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).