N-(2-bromo-4-methylpentyl)-2-methylsulfonylethanesulfonamide

C9H20BrNO4S2 — CID 107158209

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

About N-(2-bromo-4-methylpentyl)-2-methylsulfonylethanesulfonamide

N-(2-bromo-4-methylpentyl)-2-methylsulfonylethanesulfonamide (PubChem CID 107158209) has the molecular formula C9H20BrNO4S2 and a molecular weight of 350.30 g/mol. Its IUPAC name is N-(2-bromo-4-methylpentyl)-2-methylsulfonylethanesulfonamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylpentyl)-2-methylsulfonylethanesulfonamide
PubChem CID107158209
Molecular FormulaC9H20BrNO4S2
Molecular Weight350.30 g/mol
Exact Mass349.00
IUPAC NameN-(2-bromo-4-methylpentyl)-2-methylsulfonylethanesulfonamide
SMILESCC(C)CC(Br)CNS(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C9H20BrNO4S2/c1-8(2)6-9(10)7-11-17(14,15)5-4-16(3,12)13/h8-9,11H,4-7H2,1-3H3
InChIKeyBBHJDPVOOFBMKT-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-methylsulfonylethanesulfonamide
CID 114297331
N-(2-bromo-4-methylpentyl)-2-pyridin-2-ylethanesulfonamide
CID 107158232
N-(3-hydroxybutyl)-2-methylsulfonylethanesulfonamide
CID 64911861
N-(2-bromo-4,4-dimethylpentyl)-3-methylbutane-1-sulfonamide
CID 107158135
N-(2-bromo-4-methylpentyl)cyclopentanesulfonamide
CID 107158183
3-(bromomethyl)-5-methyl-1-methylsulfonylhexane
CID 66047660
5-bromo-N-(2-bromo-4-methylpentyl)thiophene-2-sulfonamide
CID 107158212
N-[4-[(2-bromo-4-methylpentyl)sulfamoyl]phenyl]acetamide
CID 107158226
4-(bromomethyl)-6-methyl-1-methylsulfonylheptane
CID 66050498
N-tert-butyl-2-methylsulfonylethanesulfonamide
CID 64591010
N-methoxy-2-methylsulfonylethanesulfonamide
CID 64973848
4-methyl-N-(2-methylsulfonylethyl)pentan-2-amine
CID 60920037

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylpentyl)-2-methylsulfonylethanesulfonamide?
The IUPAC name of N-(2-bromo-4-methylpentyl)-2-methylsulfonylethanesulfonamide (CID 107158209) is N-(2-bromo-4-methylpentyl)-2-methylsulfonylethanesulfonamide.
What is the SMILES notation for N-(2-bromo-4-methylpentyl)-2-methylsulfonylethanesulfonamide?
The canonical SMILES for N-(2-bromo-4-methylpentyl)-2-methylsulfonylethanesulfonamide is CC(C)CC(Br)CNS(=O)(=O)CCS(C)(=O)=O.
What is the InChIKey of N-(2-bromo-4-methylpentyl)-2-methylsulfonylethanesulfonamide?
The InChIKey is BBHJDPVOOFBMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20BrNO4S2/c1-8(2)6-9(10)7-11-17(14,15)5-4-16(3,12)13/h8-9,11H,4-7H2,1-3H3.
What are the key properties of N-(2-bromo-4-methylpentyl)-2-methylsulfonylethanesulfonamide?
N-(2-bromo-4-methylpentyl)-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-(2-bromo-4-methylpentyl)-2-methylsulfonylethanesulfonamide is sourced from PubChem (CID 107158209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).