N-(2-bromoethyl)-3-methoxy-N-methylpropane-1-sulfonamide

C7H16BrNO3S — CID 80668783

IUPACN-(2-bromoethyl)-3-methoxy-N-methylpropane-1-sulfonamide
SMILESCOCCCS(=O)(=O)N(C)CCBr
InChIInChI=1S/C7H16BrNO3S/c1-9(5-4-8)13(10,11)7-3-6-12-2/h3-7H2,1-2H3
InChIKeyFXBMXMPYXYOKCK-UHFFFAOYSA-N
MW274.18 g/mol
LogP0.68
Rot. Bonds7

About N-(2-bromoethyl)-3-methoxy-N-methylpropane-1-sulfonamide

N-(2-bromoethyl)-3-methoxy-N-methylpropane-1-sulfonamide (PubChem CID 80668783) has the molecular formula C7H16BrNO3S and a molecular weight of 274.18 g/mol. Its IUPAC name is N-(2-bromoethyl)-3-methoxy-N-methylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-3-methoxy-N-methylpropane-1-sulfonamide
PubChem CID80668783
Molecular FormulaC7H16BrNO3S
Molecular Weight274.18 g/mol
Exact Mass273.00
IUPAC NameN-(2-bromoethyl)-3-methoxy-N-methylpropane-1-sulfonamide
SMILESCOCCCS(=O)(=O)N(C)CCBr
InChIInChI=1S/C7H16BrNO3S/c1-9(5-4-8)13(10,11)7-3-6-12-2/h3-7H2,1-2H3
InChIKeyFXBMXMPYXYOKCK-UHFFFAOYSA-N
XLogP0.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5-bromopentyl)-2-methoxy-N-methylethanesulfonamide
CID 107206313
N-(2-bromoethyl)-N-butyl-3-methoxypropane-1-sulfonamide
CID 80670145
3-[3-methoxypropylsulfonyl(methyl)amino]propanethioamide
CID 63290273
ethyl 3-[3-methoxypropylsulfonyl(methyl)amino]propanoate
CID 55173272
N-(1-bromopropan-2-yl)-3-methoxy-N-methylpropane-1-sulfonamide
CID 104556392
3-methoxy-N-methyl-N-(2-piperazin-1-ylethyl)propane-1-sulfonamide
CID 63287773
N-(3-methoxypropyl)-N-methyl-3-(propan-2-ylamino)propane-1-sulfonamide
CID 63010138
N-(3-bromopropyl)-N-methyl-2-methylsulfonylethanesulfonamide
CID 106441750
methyl 2-[2-bromoethyl(methyl)sulfamoyl]acetate
CID 106441878
N-(3-bromopropyl)-N,3-dimethylbutane-1-sulfonamide
CID 106441706
2-[2-[3-methoxypropylsulfonyl(methyl)amino]ethyl]benzoic acid
CID 104547120
N-(5-bromopentyl)-2-ethoxy-N-methylethanesulfonamide
CID 107206344

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-3-methoxy-N-methylpropane-1-sulfonamide?
The IUPAC name of N-(2-bromoethyl)-3-methoxy-N-methylpropane-1-sulfonamide (CID 80668783) is N-(2-bromoethyl)-3-methoxy-N-methylpropane-1-sulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-3-methoxy-N-methylpropane-1-sulfonamide?
The canonical SMILES for N-(2-bromoethyl)-3-methoxy-N-methylpropane-1-sulfonamide is COCCCS(=O)(=O)N(C)CCBr.
What is the InChIKey of N-(2-bromoethyl)-3-methoxy-N-methylpropane-1-sulfonamide?
The InChIKey is FXBMXMPYXYOKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16BrNO3S/c1-9(5-4-8)13(10,11)7-3-6-12-2/h3-7H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-3-methoxy-N-methylpropane-1-sulfonamide?
N-(2-bromoethyl)-3-methoxy-N-methylpropane-1-sulfonamide has a molecular weight of 274.18 g/mol, XLogP of 0.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-3-methoxy-N-methylpropane-1-sulfonamide is sourced from PubChem (CID 80668783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).