N-(1-bromo-3-methylpentan-3-yl)-2-methoxyethanesulfonamide

C9H20BrNO3S — CID 106169995

IUPACN-(1-bromo-3-methylpentan-3-yl)-2-methoxyethanesulfonamide
SMILESCCC(C)(CCBr)NS(=O)(=O)CCOC
InChIInChI=1S/C9H20BrNO3S/c1-4-9(2,5-6-10)11-15(12,13)8-7-14-3/h11H,4-8H2,1-3H3
InChIKeyQDFMRRGMAJUAPC-UHFFFAOYSA-N
MW302.23 g/mol
LogP1.51
Rot. Bonds8

About N-(1-bromo-3-methylpentan-3-yl)-2-methoxyethanesulfonamide

N-(1-bromo-3-methylpentan-3-yl)-2-methoxyethanesulfonamide (PubChem CID 106169995) has the molecular formula C9H20BrNO3S and a molecular weight of 302.23 g/mol. Its IUPAC name is N-(1-bromo-3-methylpentan-3-yl)-2-methoxyethanesulfonamide.

Molecular Properties

Compound NameN-(1-bromo-3-methylpentan-3-yl)-2-methoxyethanesulfonamide
PubChem CID106169995
Molecular FormulaC9H20BrNO3S
Molecular Weight302.23 g/mol
Exact Mass301.03
IUPAC NameN-(1-bromo-3-methylpentan-3-yl)-2-methoxyethanesulfonamide
SMILESCCC(C)(CCBr)NS(=O)(=O)CCOC
InChIInChI=1S/C9H20BrNO3S/c1-4-9(2,5-6-10)11-15(12,13)8-7-14-3/h11H,4-8H2,1-3H3
InChIKeyQDFMRRGMAJUAPC-UHFFFAOYSA-N
XLogP1.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 51.51
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-(1-bromo-3-methylpentan-3-yl)-2-methoxyethanesulfonamide?
The IUPAC name of N-(1-bromo-3-methylpentan-3-yl)-2-methoxyethanesulfonamide (CID 106169995) is N-(1-bromo-3-methylpentan-3-yl)-2-methoxyethanesulfonamide.
What is the SMILES notation for N-(1-bromo-3-methylpentan-3-yl)-2-methoxyethanesulfonamide?
The canonical SMILES for N-(1-bromo-3-methylpentan-3-yl)-2-methoxyethanesulfonamide is CCC(C)(CCBr)NS(=O)(=O)CCOC.
What is the InChIKey of N-(1-bromo-3-methylpentan-3-yl)-2-methoxyethanesulfonamide?
The InChIKey is QDFMRRGMAJUAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20BrNO3S/c1-4-9(2,5-6-10)11-15(12,13)8-7-14-3/h11H,4-8H2,1-3H3.
What are the key properties of N-(1-bromo-3-methylpentan-3-yl)-2-methoxyethanesulfonamide?
N-(1-bromo-3-methylpentan-3-yl)-2-methoxyethanesulfonamide has a molecular weight of 302.23 g/mol, XLogP of 1.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-methylpentan-3-yl)-2-methoxyethanesulfonamide is sourced from PubChem (CID 106169995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).