1-[4-(bromomethyl)phenyl]sulfonyl-4,4-dimethylazepane

C15H22BrNO2S — CID 65481831

IUPAC1-[4-(bromomethyl)phenyl]sulfonyl-4,4-dimethylazepane
SMILESCC1(C)CCCN(S(=O)(=O)c2ccc(CBr)cc2)CC1
InChIInChI=1S/C15H22BrNO2S/c1-15(2)8-3-10-17(11-9-15)20(18,19)14-6-4-13(12-16)5-7-14/h4-7H,3,8-12H2,1-2H3
InChIKeyAMKIFIXVJOTUNV-UHFFFAOYSA-N
MW360.32 g/mol
LogP3.78
Rot. Bonds3

About 1-[4-(bromomethyl)phenyl]sulfonyl-4,4-dimethylazepane

1-[4-(bromomethyl)phenyl]sulfonyl-4,4-dimethylazepane (PubChem CID 65481831) has the molecular formula C15H22BrNO2S and a molecular weight of 360.32 g/mol. Its IUPAC name is 1-[4-(bromomethyl)phenyl]sulfonyl-4,4-dimethylazepane.

Molecular Properties

Compound Name1-[4-(bromomethyl)phenyl]sulfonyl-4,4-dimethylazepane
PubChem CID65481831
Molecular FormulaC15H22BrNO2S
Molecular Weight360.32 g/mol
Exact Mass359.06
IUPAC Name1-[4-(bromomethyl)phenyl]sulfonyl-4,4-dimethylazepane
SMILESCC1(C)CCCN(S(=O)(=O)c2ccc(CBr)cc2)CC1
InChIInChI=1S/C15H22BrNO2S/c1-15(2)8-3-10-17(11-9-15)20(18,19)14-6-4-13(12-16)5-7-14/h4-7H,3,8-12H2,1-2H3
InChIKeyAMKIFIXVJOTUNV-UHFFFAOYSA-N
XLogP3.78
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)phenyl]sulfonyl-4,4-dimethylazepane?
The IUPAC name of 1-[4-(bromomethyl)phenyl]sulfonyl-4,4-dimethylazepane (CID 65481831) is 1-[4-(bromomethyl)phenyl]sulfonyl-4,4-dimethylazepane.
What is the SMILES notation for 1-[4-(bromomethyl)phenyl]sulfonyl-4,4-dimethylazepane?
The canonical SMILES for 1-[4-(bromomethyl)phenyl]sulfonyl-4,4-dimethylazepane is CC1(C)CCCN(S(=O)(=O)c2ccc(CBr)cc2)CC1.
What is the InChIKey of 1-[4-(bromomethyl)phenyl]sulfonyl-4,4-dimethylazepane?
The InChIKey is AMKIFIXVJOTUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2S/c1-15(2)8-3-10-17(11-9-15)20(18,19)14-6-4-13(12-16)5-7-14/h4-7H,3,8-12H2,1-2H3.
What are the key properties of 1-[4-(bromomethyl)phenyl]sulfonyl-4,4-dimethylazepane?
1-[4-(bromomethyl)phenyl]sulfonyl-4,4-dimethylazepane has a molecular weight of 360.32 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)phenyl]sulfonyl-4,4-dimethylazepane is sourced from PubChem (CID 65481831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).