1-bromo-N-(4-methylhexan-2-yl)methanesulfonamide

C8H18BrNO2S — CID 83086390

IUPAC1-bromo-N-(4-methylhexan-2-yl)methanesulfonamide
SMILESCCC(C)CC(C)NS(=O)(=O)CBr
InChIInChI=1S/C8H18BrNO2S/c1-4-7(2)5-8(3)10-13(11,12)6-9/h7-8,10H,4-6H2,1-3H3
InChIKeyCTHOMNATTJIUPE-UHFFFAOYSA-N
MW272.21 g/mol
LogP2.08
Rot. Bonds6

About 1-bromo-N-(4-methylhexan-2-yl)methanesulfonamide

1-bromo-N-(4-methylhexan-2-yl)methanesulfonamide (PubChem CID 83086390) has the molecular formula C8H18BrNO2S and a molecular weight of 272.21 g/mol. Its IUPAC name is 1-bromo-N-(4-methylhexan-2-yl)methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-(4-methylhexan-2-yl)methanesulfonamide
PubChem CID83086390
Molecular FormulaC8H18BrNO2S
Molecular Weight272.21 g/mol
Exact Mass271.02
IUPAC Name1-bromo-N-(4-methylhexan-2-yl)methanesulfonamide
SMILESCCC(C)CC(C)NS(=O)(=O)CBr
InChIInChI=1S/C8H18BrNO2S/c1-4-7(2)5-8(3)10-13(11,12)6-9/h7-8,10H,4-6H2,1-3H3
InChIKeyCTHOMNATTJIUPE-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
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 1-bromo-N-(4-methylhexan-2-yl)methanesulfonamide?
The IUPAC name of 1-bromo-N-(4-methylhexan-2-yl)methanesulfonamide (CID 83086390) is 1-bromo-N-(4-methylhexan-2-yl)methanesulfonamide.
What is the SMILES notation for 1-bromo-N-(4-methylhexan-2-yl)methanesulfonamide?
The canonical SMILES for 1-bromo-N-(4-methylhexan-2-yl)methanesulfonamide is CCC(C)CC(C)NS(=O)(=O)CBr.
What is the InChIKey of 1-bromo-N-(4-methylhexan-2-yl)methanesulfonamide?
The InChIKey is CTHOMNATTJIUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18BrNO2S/c1-4-7(2)5-8(3)10-13(11,12)6-9/h7-8,10H,4-6H2,1-3H3.
What are the key properties of 1-bromo-N-(4-methylhexan-2-yl)methanesulfonamide?
1-bromo-N-(4-methylhexan-2-yl)methanesulfonamide has a molecular weight of 272.21 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-(4-methylhexan-2-yl)methanesulfonamide is sourced from PubChem (CID 83086390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).