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

C9H20BrNO4S2 — CID 106169863

IUPACN-(1-bromo-3-methylpentan-3-yl)-2-methylsulfonylethanesulfonamide
SMILESCCC(C)(CCBr)NS(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C9H20BrNO4S2/c1-4-9(2,5-6-10)11-17(14,15)8-7-16(3,12)13/h11H,4-8H2,1-3H3
InChIKeyVHFDGAYXLUNGCK-UHFFFAOYSA-N
MW350.30 g/mol
LogP0.90
Rot. Bonds8

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

N-(1-bromo-3-methylpentan-3-yl)-2-methylsulfonylethanesulfonamide (PubChem CID 106169863) has the molecular formula C9H20BrNO4S2 and a molecular weight of 350.30 g/mol. Its IUPAC name is N-(1-bromo-3-methylpentan-3-yl)-2-methylsulfonylethanesulfonamide.

Molecular Properties

Compound NameN-(1-bromo-3-methylpentan-3-yl)-2-methylsulfonylethanesulfonamide
PubChem CID106169863
Molecular FormulaC9H20BrNO4S2
Molecular Weight350.30 g/mol
Exact Mass349.00
IUPAC NameN-(1-bromo-3-methylpentan-3-yl)-2-methylsulfonylethanesulfonamide
SMILESCCC(C)(CCBr)NS(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C9H20BrNO4S2/c1-4-9(2,5-6-10)11-17(14,15)8-7-16(3,12)13/h11H,4-8H2,1-3H3
InChIKeyVHFDGAYXLUNGCK-UHFFFAOYSA-N
XLogP0.90
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methylsulfonylethanesulfonamide?
The IUPAC name of N-(1-bromo-3-methylpentan-3-yl)-2-methylsulfonylethanesulfonamide (CID 106169863) is N-(1-bromo-3-methylpentan-3-yl)-2-methylsulfonylethanesulfonamide.
What is the SMILES notation for N-(1-bromo-3-methylpentan-3-yl)-2-methylsulfonylethanesulfonamide?
The canonical SMILES for N-(1-bromo-3-methylpentan-3-yl)-2-methylsulfonylethanesulfonamide is CCC(C)(CCBr)NS(=O)(=O)CCS(C)(=O)=O.
What is the InChIKey of N-(1-bromo-3-methylpentan-3-yl)-2-methylsulfonylethanesulfonamide?
The InChIKey is VHFDGAYXLUNGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20BrNO4S2/c1-4-9(2,5-6-10)11-17(14,15)8-7-16(3,12)13/h11H,4-8H2,1-3H3.
What are the key properties of N-(1-bromo-3-methylpentan-3-yl)-2-methylsulfonylethanesulfonamide?
N-(1-bromo-3-methylpentan-3-yl)-2-methylsulfonylethanesulfonamide has a molecular weight of 350.30 g/mol, XLogP of 0.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-methylpentan-3-yl)-2-methylsulfonylethanesulfonamide is sourced from PubChem (CID 106169863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).