N-(1-bromo-4-methylpentan-2-yl)-2-methylsulfonylethanesulfonamide

C9H20BrNO4S2 — CID 114297331

IUPACN-(1-bromo-4-methylpentan-2-yl)-2-methylsulfonylethanesulfonamide
SMILESCC(C)CC(CBr)NS(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C9H20BrNO4S2/c1-8(2)6-9(7-10)11-17(14,15)5-4-16(3,12)13/h8-9,11H,4-7H2,1-3H3
InChIKeyGQTVNHOTDQUGPS-UHFFFAOYSA-N
MW350.30 g/mol
LogP0.76
Rot. Bonds8

About N-(1-bromo-4-methylpentan-2-yl)-2-methylsulfonylethanesulfonamide

N-(1-bromo-4-methylpentan-2-yl)-2-methylsulfonylethanesulfonamide (PubChem CID 114297331) has the molecular formula C9H20BrNO4S2 and a molecular weight of 350.30 g/mol. Its IUPAC name is N-(1-bromo-4-methylpentan-2-yl)-2-methylsulfonylethanesulfonamide.

Molecular Properties

Compound NameN-(1-bromo-4-methylpentan-2-yl)-2-methylsulfonylethanesulfonamide
PubChem CID114297331
Molecular FormulaC9H20BrNO4S2
Molecular Weight350.30 g/mol
Exact Mass349.00
IUPAC NameN-(1-bromo-4-methylpentan-2-yl)-2-methylsulfonylethanesulfonamide
SMILESCC(C)CC(CBr)NS(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C9H20BrNO4S2/c1-8(2)6-9(7-10)11-17(14,15)5-4-16(3,12)13/h8-9,11H,4-7H2,1-3H3
InChIKeyGQTVNHOTDQUGPS-UHFFFAOYSA-N
XLogP0.76
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 ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(1-bromo-4-methylpentan-2-yl)-2-ethoxyethanesulfonamide
CID 114297285
N-(1,3-dihydroxypropan-2-yl)-2-methylsulfonylethanesulfonamide
CID 65314172
3-(bromomethyl)-5-methyl-1-methylsulfonylhexane
CID 66047660
N-(2-bromo-4-methylpentyl)-2-methylsulfonylethanesulfonamide
CID 107158209
4-(bromomethyl)-6-methyl-1-methylsulfonylheptane
CID 66050498
N-(1-bromo-4-methylpentan-2-yl)pyrrolidine-1-sulfonamide
CID 114297202
N-(1-amino-3-methoxypropan-2-yl)-2-methylsulfonylethanesulfonamide
CID 106181408
N-(1-chloro-4-methylpentan-2-yl)-2-methoxyethanesulfonamide
CID 65030939
N-hex-5-yn-3-yl-2-methylsulfonylethanesulfonamide
CID 115650472
N-(1-chloro-4-methylpentan-2-yl)butane-1-sulfonamide
CID 65031040
4-methyl-N-(2-methylsulfonylethyl)pentan-2-amine
CID 60920037
N-(4-hydroxybutan-2-yl)-2-methylsulfonylethanesulfonamide
CID 115477904

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-4-methylpentan-2-yl)-2-methylsulfonylethanesulfonamide?
The IUPAC name of N-(1-bromo-4-methylpentan-2-yl)-2-methylsulfonylethanesulfonamide (CID 114297331) is N-(1-bromo-4-methylpentan-2-yl)-2-methylsulfonylethanesulfonamide.
What is the SMILES notation for N-(1-bromo-4-methylpentan-2-yl)-2-methylsulfonylethanesulfonamide?
The canonical SMILES for N-(1-bromo-4-methylpentan-2-yl)-2-methylsulfonylethanesulfonamide is CC(C)CC(CBr)NS(=O)(=O)CCS(C)(=O)=O.
What is the InChIKey of N-(1-bromo-4-methylpentan-2-yl)-2-methylsulfonylethanesulfonamide?
The InChIKey is GQTVNHOTDQUGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20BrNO4S2/c1-8(2)6-9(7-10)11-17(14,15)5-4-16(3,12)13/h8-9,11H,4-7H2,1-3H3.
What are the key properties of N-(1-bromo-4-methylpentan-2-yl)-2-methylsulfonylethanesulfonamide?
N-(1-bromo-4-methylpentan-2-yl)-2-methylsulfonylethanesulfonamide has a molecular weight of 350.30 g/mol, XLogP of 0.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-4-methylpentan-2-yl)-2-methylsulfonylethanesulfonamide is sourced from PubChem (CID 114297331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).