N-(3-bromopropyl)-N-methyl-2-methylsulfonylethanesulfonamide

C7H16BrNO4S2 — CID 106441750

IUPACN-(3-bromopropyl)-N-methyl-2-methylsulfonylethanesulfonamide
SMILESCN(CCCBr)S(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C7H16BrNO4S2/c1-9(5-3-4-8)15(12,13)7-6-14(2,10)11/h3-7H2,1-2H3
InChIKeyOGJFKIIVUXADRC-UHFFFAOYSA-N
MW322.25 g/mol
LogP0.08
Rot. Bonds7

About N-(3-bromopropyl)-N-methyl-2-methylsulfonylethanesulfonamide

N-(3-bromopropyl)-N-methyl-2-methylsulfonylethanesulfonamide (PubChem CID 106441750) has the molecular formula C7H16BrNO4S2 and a molecular weight of 322.25 g/mol. Its IUPAC name is N-(3-bromopropyl)-N-methyl-2-methylsulfonylethanesulfonamide.

Molecular Properties

Compound NameN-(3-bromopropyl)-N-methyl-2-methylsulfonylethanesulfonamide
PubChem CID106441750
Molecular FormulaC7H16BrNO4S2
Molecular Weight322.25 g/mol
Exact Mass320.97
IUPAC NameN-(3-bromopropyl)-N-methyl-2-methylsulfonylethanesulfonamide
SMILESCN(CCCBr)S(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C7H16BrNO4S2/c1-9(5-3-4-8)15(12,13)7-6-14(2,10)11/h3-7H2,1-2H3
InChIKeyOGJFKIIVUXADRC-UHFFFAOYSA-N
XLogP0.08
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromopropyl)-N,3-dimethylbutane-1-sulfonamide
CID 106441706
N-(5-bromopentyl)-2-methoxy-N-methylethanesulfonamide
CID 107206313
N-(5-bromopentyl)-2-ethoxy-N-methylethanesulfonamide
CID 107206344
N-(2-bromoethyl)-3-methoxy-N-methylpropane-1-sulfonamide
CID 80668783
N-methyl-N-(2-methylsulfonylethyl)propane-1-sulfonamide
CID 78925049
N-(3-bromopropyl)-N-methylcyclopropanesulfonamide
CID 106441788
N-(2-bromoethyl)-N-cyclobutyl-2-methylsulfonylethanesulfonamide
CID 102873556
N-(3-bromopropyl)-N-(3-methylsulfonylpropyl)cyclobutanamine
CID 102860067
N-(2-hydroxy-3-methoxypropyl)-N-methyl-2-methylsulfonylethanesulfonamide
CID 63242741
N-(3-bromopropyl)-N-methyl-1-(oxolan-2-yl)methanesulfonamide
CID 106441751
methyl 2-[methyl(2-methylsulfonylethylsulfonyl)amino]acetate
CID 63242882
1-bromo-N-(5-hydroxypentyl)-N-methylmethanesulfonamide
CID 107203162

Frequently Asked Questions

What is the IUPAC name of N-(3-bromopropyl)-N-methyl-2-methylsulfonylethanesulfonamide?
The IUPAC name of N-(3-bromopropyl)-N-methyl-2-methylsulfonylethanesulfonamide (CID 106441750) is N-(3-bromopropyl)-N-methyl-2-methylsulfonylethanesulfonamide.
What is the SMILES notation for N-(3-bromopropyl)-N-methyl-2-methylsulfonylethanesulfonamide?
The canonical SMILES for N-(3-bromopropyl)-N-methyl-2-methylsulfonylethanesulfonamide is CN(CCCBr)S(=O)(=O)CCS(C)(=O)=O.
What is the InChIKey of N-(3-bromopropyl)-N-methyl-2-methylsulfonylethanesulfonamide?
The InChIKey is OGJFKIIVUXADRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16BrNO4S2/c1-9(5-3-4-8)15(12,13)7-6-14(2,10)11/h3-7H2,1-2H3.
What are the key properties of N-(3-bromopropyl)-N-methyl-2-methylsulfonylethanesulfonamide?
N-(3-bromopropyl)-N-methyl-2-methylsulfonylethanesulfonamide has a molecular weight of 322.25 g/mol, XLogP of 0.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromopropyl)-N-methyl-2-methylsulfonylethanesulfonamide is sourced from PubChem (CID 106441750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).