1-(bromomethylsulfonyl)-4-tert-butylazepane

C11H22BrNO2S — CID 83086079

IUPAC1-(bromomethylsulfonyl)-4-tert-butylazepane
SMILESCC(C)(C)C1CCCN(S(=O)(=O)CBr)CC1
InChIInChI=1S/C11H22BrNO2S/c1-11(2,3)10-5-4-7-13(8-6-10)16(14,15)9-12/h10H,4-9H2,1-3H3
InChIKeySBPBVEHVSFQUNB-UHFFFAOYSA-N
MW312.27 g/mol
LogP2.82
Rot. Bonds2

About 1-(bromomethylsulfonyl)-4-tert-butylazepane

1-(bromomethylsulfonyl)-4-tert-butylazepane (PubChem CID 83086079) has the molecular formula C11H22BrNO2S and a molecular weight of 312.27 g/mol. Its IUPAC name is 1-(bromomethylsulfonyl)-4-tert-butylazepane.

Molecular Properties

Compound Name1-(bromomethylsulfonyl)-4-tert-butylazepane
PubChem CID83086079
Molecular FormulaC11H22BrNO2S
Molecular Weight312.27 g/mol
Exact Mass311.06
IUPAC Name1-(bromomethylsulfonyl)-4-tert-butylazepane
SMILESCC(C)(C)C1CCCN(S(=O)(=O)CBr)CC1
InChIInChI=1S/C11H22BrNO2S/c1-11(2,3)10-5-4-7-13(8-6-10)16(14,15)9-12/h10H,4-9H2,1-3H3
InChIKeySBPBVEHVSFQUNB-UHFFFAOYSA-N
XLogP2.82
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(bromomethylsulfonyl)-4-tert-butylazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethylsulfonyl)-4-tert-butylazepane?
The IUPAC name of 1-(bromomethylsulfonyl)-4-tert-butylazepane (CID 83086079) is 1-(bromomethylsulfonyl)-4-tert-butylazepane.
What is the SMILES notation for 1-(bromomethylsulfonyl)-4-tert-butylazepane?
The canonical SMILES for 1-(bromomethylsulfonyl)-4-tert-butylazepane is CC(C)(C)C1CCCN(S(=O)(=O)CBr)CC1.
What is the InChIKey of 1-(bromomethylsulfonyl)-4-tert-butylazepane?
The InChIKey is SBPBVEHVSFQUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22BrNO2S/c1-11(2,3)10-5-4-7-13(8-6-10)16(14,15)9-12/h10H,4-9H2,1-3H3.
What are the key properties of 1-(bromomethylsulfonyl)-4-tert-butylazepane?
1-(bromomethylsulfonyl)-4-tert-butylazepane has a molecular weight of 312.27 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethylsulfonyl)-4-tert-butylazepane is sourced from PubChem (CID 83086079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).