N-(1-bromo-3-methylpentan-3-yl)ethanesulfonamide

C8H18BrNO2S — CID 106169923

IUPACN-(1-bromo-3-methylpentan-3-yl)ethanesulfonamide
SMILESCCC(C)(CCBr)NS(=O)(=O)CC
InChIInChI=1S/C8H18BrNO2S/c1-4-8(3,6-7-9)10-13(11,12)5-2/h10H,4-7H2,1-3H3
InChIKeyJRSIOHUBZBDBOP-UHFFFAOYSA-N
MW272.21 g/mol
LogP1.88
Rot. Bonds6

About N-(1-bromo-3-methylpentan-3-yl)ethanesulfonamide

N-(1-bromo-3-methylpentan-3-yl)ethanesulfonamide (PubChem CID 106169923) has the molecular formula C8H18BrNO2S and a molecular weight of 272.21 g/mol. Its IUPAC name is N-(1-bromo-3-methylpentan-3-yl)ethanesulfonamide.

Molecular Properties

Compound NameN-(1-bromo-3-methylpentan-3-yl)ethanesulfonamide
PubChem CID106169923
Molecular FormulaC8H18BrNO2S
Molecular Weight272.21 g/mol
Exact Mass271.02
IUPAC NameN-(1-bromo-3-methylpentan-3-yl)ethanesulfonamide
SMILESCCC(C)(CCBr)NS(=O)(=O)CC
InChIInChI=1S/C8H18BrNO2S/c1-4-8(3,6-7-9)10-13(11,12)5-2/h10H,4-7H2,1-3H3
InChIKeyJRSIOHUBZBDBOP-UHFFFAOYSA-N
XLogP1.88
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.21
LogP ≤ 51.88
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 N-(1-bromo-3-methylpentan-3-yl)ethanesulfonamide?
The IUPAC name of N-(1-bromo-3-methylpentan-3-yl)ethanesulfonamide (CID 106169923) is N-(1-bromo-3-methylpentan-3-yl)ethanesulfonamide.
What is the SMILES notation for N-(1-bromo-3-methylpentan-3-yl)ethanesulfonamide?
The canonical SMILES for N-(1-bromo-3-methylpentan-3-yl)ethanesulfonamide is CCC(C)(CCBr)NS(=O)(=O)CC.
What is the InChIKey of N-(1-bromo-3-methylpentan-3-yl)ethanesulfonamide?
The InChIKey is JRSIOHUBZBDBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18BrNO2S/c1-4-8(3,6-7-9)10-13(11,12)5-2/h10H,4-7H2,1-3H3.
What are the key properties of N-(1-bromo-3-methylpentan-3-yl)ethanesulfonamide?
N-(1-bromo-3-methylpentan-3-yl)ethanesulfonamide has a molecular weight of 272.21 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-methylpentan-3-yl)ethanesulfonamide is sourced from PubChem (CID 106169923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).