N-[4-(bromomethyl)oxan-4-yl]-2,2-dimethylpropane-1-sulfonamide

C11H22BrNO3S — CID 106301330

IUPACN-[4-(bromomethyl)oxan-4-yl]-2,2-dimethylpropane-1-sulfonamide
SMILESCC(C)(C)CS(=O)(=O)NC1(CBr)CCOCC1
InChIInChI=1S/C11H22BrNO3S/c1-10(2,3)9-17(14,15)13-11(8-12)4-6-16-7-5-11/h13H,4-9H2,1-3H3
InChIKeyOERJHGFFYGPQEL-UHFFFAOYSA-N
MW328.27 g/mol
LogP1.90
Rot. Bonds4

About N-[4-(bromomethyl)oxan-4-yl]-2,2-dimethylpropane-1-sulfonamide

N-[4-(bromomethyl)oxan-4-yl]-2,2-dimethylpropane-1-sulfonamide (PubChem CID 106301330) has the molecular formula C11H22BrNO3S and a molecular weight of 328.27 g/mol. Its IUPAC name is N-[4-(bromomethyl)oxan-4-yl]-2,2-dimethylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-(bromomethyl)oxan-4-yl]-2,2-dimethylpropane-1-sulfonamide
PubChem CID106301330
Molecular FormulaC11H22BrNO3S
Molecular Weight328.27 g/mol
Exact Mass327.05
IUPAC NameN-[4-(bromomethyl)oxan-4-yl]-2,2-dimethylpropane-1-sulfonamide
SMILESCC(C)(C)CS(=O)(=O)NC1(CBr)CCOCC1
InChIInChI=1S/C11H22BrNO3S/c1-10(2,3)9-17(14,15)13-11(8-12)4-6-16-7-5-11/h13H,4-9H2,1-3H3
InChIKeyOERJHGFFYGPQEL-UHFFFAOYSA-N
XLogP1.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.27
LogP ≤ 51.90
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-(bromomethyl)oxan-4-yl]-2,2-dimethylpropane-1-sulfonamide?
The IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-2,2-dimethylpropane-1-sulfonamide (CID 106301330) is N-[4-(bromomethyl)oxan-4-yl]-2,2-dimethylpropane-1-sulfonamide.
What is the SMILES notation for N-[4-(bromomethyl)oxan-4-yl]-2,2-dimethylpropane-1-sulfonamide?
The canonical SMILES for N-[4-(bromomethyl)oxan-4-yl]-2,2-dimethylpropane-1-sulfonamide is CC(C)(C)CS(=O)(=O)NC1(CBr)CCOCC1.
What is the InChIKey of N-[4-(bromomethyl)oxan-4-yl]-2,2-dimethylpropane-1-sulfonamide?
The InChIKey is OERJHGFFYGPQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22BrNO3S/c1-10(2,3)9-17(14,15)13-11(8-12)4-6-16-7-5-11/h13H,4-9H2,1-3H3.
What are the key properties of N-[4-(bromomethyl)oxan-4-yl]-2,2-dimethylpropane-1-sulfonamide?
N-[4-(bromomethyl)oxan-4-yl]-2,2-dimethylpropane-1-sulfonamide has a molecular weight of 328.27 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(bromomethyl)oxan-4-yl]-2,2-dimethylpropane-1-sulfonamide is sourced from PubChem (CID 106301330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).