1-bromo-N-tert-butyl-N-prop-2-enylmethanesulfonamide

C8H16BrNO2S — CID 83085782

IUPAC1-bromo-N-tert-butyl-N-prop-2-enylmethanesulfonamide
SMILESC=CCN(C(C)(C)C)S(=O)(=O)CBr
InChIInChI=1S/C8H16BrNO2S/c1-5-6-10(8(2,3)4)13(11,12)7-9/h5H,1,6-7H2,2-4H3
InChIKeyLLJFBBDMZFMRCG-UHFFFAOYSA-N
MW270.19 g/mol
LogP1.96
Rot. Bonds4

About 1-bromo-N-tert-butyl-N-prop-2-enylmethanesulfonamide

1-bromo-N-tert-butyl-N-prop-2-enylmethanesulfonamide (PubChem CID 83085782) has the molecular formula C8H16BrNO2S and a molecular weight of 270.19 g/mol. Its IUPAC name is 1-bromo-N-tert-butyl-N-prop-2-enylmethanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-tert-butyl-N-prop-2-enylmethanesulfonamide
PubChem CID83085782
Molecular FormulaC8H16BrNO2S
Molecular Weight270.19 g/mol
Exact Mass269.01
IUPAC Name1-bromo-N-tert-butyl-N-prop-2-enylmethanesulfonamide
SMILESC=CCN(C(C)(C)C)S(=O)(=O)CBr
InChIInChI=1S/C8H16BrNO2S/c1-5-6-10(8(2,3)4)13(11,12)7-9/h5H,1,6-7H2,2-4H3
InChIKeyLLJFBBDMZFMRCG-UHFFFAOYSA-N
XLogP1.96
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.19
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-bromo-N-tert-butyl-N-prop-2-enylmethanesulfonamide 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-bromo-N-tert-butyl-N-prop-2-enylmethanesulfonamide?
The IUPAC name of 1-bromo-N-tert-butyl-N-prop-2-enylmethanesulfonamide (CID 83085782) is 1-bromo-N-tert-butyl-N-prop-2-enylmethanesulfonamide.
What is the SMILES notation for 1-bromo-N-tert-butyl-N-prop-2-enylmethanesulfonamide?
The canonical SMILES for 1-bromo-N-tert-butyl-N-prop-2-enylmethanesulfonamide is C=CCN(C(C)(C)C)S(=O)(=O)CBr.
What is the InChIKey of 1-bromo-N-tert-butyl-N-prop-2-enylmethanesulfonamide?
The InChIKey is LLJFBBDMZFMRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BrNO2S/c1-5-6-10(8(2,3)4)13(11,12)7-9/h5H,1,6-7H2,2-4H3.
What are the key properties of 1-bromo-N-tert-butyl-N-prop-2-enylmethanesulfonamide?
1-bromo-N-tert-butyl-N-prop-2-enylmethanesulfonamide has a molecular weight of 270.19 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-tert-butyl-N-prop-2-enylmethanesulfonamide is sourced from PubChem (CID 83085782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).