2,2-dibromo-N-tert-butylethanesulfonamide

C6H13Br2NO2S — CID 87756339

IUPAC2,2-dibromo-N-tert-butylethanesulfonamide
SMILESCC(C)(C)NS(=O)(=O)CC(Br)Br
InChIInChI=1S/C6H13Br2NO2S/c1-6(2,3)9-12(10,11)4-5(7)8/h5,9H,4H2,1-3H3
InChIKeyFXLANCHCIRQBSN-UHFFFAOYSA-N
MW323.05 g/mol
LogP1.82
Rot. Bonds3

About 2,2-dibromo-N-tert-butylethanesulfonamide

2,2-dibromo-N-tert-butylethanesulfonamide (PubChem CID 87756339) has the molecular formula C6H13Br2NO2S and a molecular weight of 323.05 g/mol. Its IUPAC name is 2,2-dibromo-N-tert-butylethanesulfonamide.

Molecular Properties

Compound Name2,2-dibromo-N-tert-butylethanesulfonamide
PubChem CID87756339
Molecular FormulaC6H13Br2NO2S
Molecular Weight323.05 g/mol
Exact Mass320.90
IUPAC Name2,2-dibromo-N-tert-butylethanesulfonamide
SMILESCC(C)(C)NS(=O)(=O)CC(Br)Br
InChIInChI=1S/C6H13Br2NO2S/c1-6(2,3)9-12(10,11)4-5(7)8/h5,9H,4H2,1-3H3
InChIKeyFXLANCHCIRQBSN-UHFFFAOYSA-N
XLogP1.82
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.05
LogP ≤ 51.82
H-Bond Donors ≤ 51
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 2,2-dibromo-N-tert-butylethanesulfonamide?
The IUPAC name of 2,2-dibromo-N-tert-butylethanesulfonamide (CID 87756339) is 2,2-dibromo-N-tert-butylethanesulfonamide.
What is the SMILES notation for 2,2-dibromo-N-tert-butylethanesulfonamide?
The canonical SMILES for 2,2-dibromo-N-tert-butylethanesulfonamide is CC(C)(C)NS(=O)(=O)CC(Br)Br.
What is the InChIKey of 2,2-dibromo-N-tert-butylethanesulfonamide?
The InChIKey is FXLANCHCIRQBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13Br2NO2S/c1-6(2,3)9-12(10,11)4-5(7)8/h5,9H,4H2,1-3H3.
What are the key properties of 2,2-dibromo-N-tert-butylethanesulfonamide?
2,2-dibromo-N-tert-butylethanesulfonamide has a molecular weight of 323.05 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromo-N-tert-butylethanesulfonamide is sourced from PubChem (CID 87756339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).