N-(4-bromobutan-2-yl)oxane-4-sulfonamide

C9H18BrNO3S — CID 83180049

IUPACN-(4-bromobutan-2-yl)oxane-4-sulfonamide
SMILESCC(CCBr)NS(=O)(=O)C1CCOCC1
InChIInChI=1S/C9H18BrNO3S/c1-8(2-5-10)11-15(12,13)9-3-6-14-7-4-9/h8-9,11H,2-7H2,1H3
InChIKeyDJPHPNZRFSQXKM-UHFFFAOYSA-N
MW300.22 g/mol
LogP1.26
Rot. Bonds5

About N-(4-bromobutan-2-yl)oxane-4-sulfonamide

N-(4-bromobutan-2-yl)oxane-4-sulfonamide (PubChem CID 83180049) has the molecular formula C9H18BrNO3S and a molecular weight of 300.22 g/mol. Its IUPAC name is N-(4-bromobutan-2-yl)oxane-4-sulfonamide.

Molecular Properties

Compound NameN-(4-bromobutan-2-yl)oxane-4-sulfonamide
PubChem CID83180049
Molecular FormulaC9H18BrNO3S
Molecular Weight300.22 g/mol
Exact Mass299.02
IUPAC NameN-(4-bromobutan-2-yl)oxane-4-sulfonamide
SMILESCC(CCBr)NS(=O)(=O)C1CCOCC1
InChIInChI=1S/C9H18BrNO3S/c1-8(2-5-10)11-15(12,13)9-3-6-14-7-4-9/h8-9,11H,2-7H2,1H3
InChIKeyDJPHPNZRFSQXKM-UHFFFAOYSA-N
XLogP1.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-(4-bromobutan-2-yl)oxane-4-sulfonamide?
The IUPAC name of N-(4-bromobutan-2-yl)oxane-4-sulfonamide (CID 83180049) is N-(4-bromobutan-2-yl)oxane-4-sulfonamide.
What is the SMILES notation for N-(4-bromobutan-2-yl)oxane-4-sulfonamide?
The canonical SMILES for N-(4-bromobutan-2-yl)oxane-4-sulfonamide is CC(CCBr)NS(=O)(=O)C1CCOCC1.
What is the InChIKey of N-(4-bromobutan-2-yl)oxane-4-sulfonamide?
The InChIKey is DJPHPNZRFSQXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNO3S/c1-8(2-5-10)11-15(12,13)9-3-6-14-7-4-9/h8-9,11H,2-7H2,1H3.
What are the key properties of N-(4-bromobutan-2-yl)oxane-4-sulfonamide?
N-(4-bromobutan-2-yl)oxane-4-sulfonamide has a molecular weight of 300.22 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromobutan-2-yl)oxane-4-sulfonamide is sourced from PubChem (CID 83180049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).