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

C7H16BrNO2S — CID 106169961

IUPACN-(1-bromo-3-methylpentan-3-yl)methanesulfonamide
SMILESCCC(C)(CCBr)NS(C)(=O)=O
InChIInChI=1S/C7H16BrNO2S/c1-4-7(2,5-6-8)9-12(3,10)11/h9H,4-6H2,1-3H3
InChIKeyGSLLSULYOFXWBD-UHFFFAOYSA-N
MW258.18 g/mol
LogP1.49
Rot. Bonds5

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

N-(1-bromo-3-methylpentan-3-yl)methanesulfonamide (PubChem CID 106169961) has the molecular formula C7H16BrNO2S and a molecular weight of 258.18 g/mol. Its IUPAC name is N-(1-bromo-3-methylpentan-3-yl)methanesulfonamide.

Molecular Properties

Compound NameN-(1-bromo-3-methylpentan-3-yl)methanesulfonamide
PubChem CID106169961
Molecular FormulaC7H16BrNO2S
Molecular Weight258.18 g/mol
Exact Mass257.01
IUPAC NameN-(1-bromo-3-methylpentan-3-yl)methanesulfonamide
SMILESCCC(C)(CCBr)NS(C)(=O)=O
InChIInChI=1S/C7H16BrNO2S/c1-4-7(2,5-6-8)9-12(3,10)11/h9H,4-6H2,1-3H3
InChIKeyGSLLSULYOFXWBD-UHFFFAOYSA-N
XLogP1.49
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.18
LogP ≤ 51.49
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)methanesulfonamide?
The IUPAC name of N-(1-bromo-3-methylpentan-3-yl)methanesulfonamide (CID 106169961) is N-(1-bromo-3-methylpentan-3-yl)methanesulfonamide.
What is the SMILES notation for N-(1-bromo-3-methylpentan-3-yl)methanesulfonamide?
The canonical SMILES for N-(1-bromo-3-methylpentan-3-yl)methanesulfonamide is CCC(C)(CCBr)NS(C)(=O)=O.
What is the InChIKey of N-(1-bromo-3-methylpentan-3-yl)methanesulfonamide?
The InChIKey is GSLLSULYOFXWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16BrNO2S/c1-4-7(2,5-6-8)9-12(3,10)11/h9H,4-6H2,1-3H3.
What are the key properties of N-(1-bromo-3-methylpentan-3-yl)methanesulfonamide?
N-(1-bromo-3-methylpentan-3-yl)methanesulfonamide has a molecular weight of 258.18 g/mol, XLogP of 1.49, 5 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)methanesulfonamide is sourced from PubChem (CID 106169961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).