1-bromo-N-[3-(dimethylamino)propyl]-N-ethylmethanesulfonamide

C8H19BrN2O2S — CID 102995887

IUPAC1-bromo-N-[3-(dimethylamino)propyl]-N-ethylmethanesulfonamide
SMILESCCN(CCCN(C)C)S(=O)(=O)CBr
InChIInChI=1S/C8H19BrN2O2S/c1-4-11(14(12,13)8-9)7-5-6-10(2)3/h4-8H2,1-3H3
InChIKeyHCIDAJBXWFCUFZ-UHFFFAOYSA-N
MW287.22 g/mol
LogP0.94
Rot. Bonds7

About 1-bromo-N-[3-(dimethylamino)propyl]-N-ethylmethanesulfonamide

1-bromo-N-[3-(dimethylamino)propyl]-N-ethylmethanesulfonamide (PubChem CID 102995887) has the molecular formula C8H19BrN2O2S and a molecular weight of 287.22 g/mol. Its IUPAC name is 1-bromo-N-[3-(dimethylamino)propyl]-N-ethylmethanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-[3-(dimethylamino)propyl]-N-ethylmethanesulfonamide
PubChem CID102995887
Molecular FormulaC8H19BrN2O2S
Molecular Weight287.22 g/mol
Exact Mass286.04
IUPAC Name1-bromo-N-[3-(dimethylamino)propyl]-N-ethylmethanesulfonamide
SMILESCCN(CCCN(C)C)S(=O)(=O)CBr
InChIInChI=1S/C8H19BrN2O2S/c1-4-11(14(12,13)8-9)7-5-6-10(2)3/h4-8H2,1-3H3
InChIKeyHCIDAJBXWFCUFZ-UHFFFAOYSA-N
XLogP0.94
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(dimethylamino)propyl]-N-ethylsulfamoyl chloride
CID 102992224
2-[3-(dimethylamino)propyl-ethylsulfamoyl]ethanethioamide
CID 102993369
N-[3-(dimethylamino)propyl]-N-ethyl-3-(methylamino)propane-1-sulfonamide
CID 102998608
N-[3-(dimethylamino)propyl]-N-ethyl-3-(propylamino)propane-1-sulfonamide
CID 102998606
N-[3-(dimethylamino)propyl]-N-ethyl-3-(propan-2-ylamino)propane-1-sulfonamide
CID 102994809
4-(bromomethyl)-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide
CID 102995889
3-[[3-(dimethylamino)propyl-ethylsulfamoyl]-methylamino]propan-1-ol
CID 102998470
N-[3-(diethylamino)propyl]-N-ethylpropane-1-sulfonamide
CID 102998334
4-bromo-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide
CID 102995932
1-bromo-N-ethyl-N-prop-2-enylmethanesulfonamide
CID 83085587
N-[3-(diethylamino)propyl]-N-ethyl-4-hydroxybutane-1-sulfonamide
CID 102998518
N'-[3-(dimethylamino)propyl-ethylsulfamoyl]-N-ethyl-N'-methylpropane-1,3-diamine
CID 102998612

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-[3-(dimethylamino)propyl]-N-ethylmethanesulfonamide?
The IUPAC name of 1-bromo-N-[3-(dimethylamino)propyl]-N-ethylmethanesulfonamide (CID 102995887) is 1-bromo-N-[3-(dimethylamino)propyl]-N-ethylmethanesulfonamide.
What is the SMILES notation for 1-bromo-N-[3-(dimethylamino)propyl]-N-ethylmethanesulfonamide?
The canonical SMILES for 1-bromo-N-[3-(dimethylamino)propyl]-N-ethylmethanesulfonamide is CCN(CCCN(C)C)S(=O)(=O)CBr.
What is the InChIKey of 1-bromo-N-[3-(dimethylamino)propyl]-N-ethylmethanesulfonamide?
The InChIKey is HCIDAJBXWFCUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19BrN2O2S/c1-4-11(14(12,13)8-9)7-5-6-10(2)3/h4-8H2,1-3H3.
What are the key properties of 1-bromo-N-[3-(dimethylamino)propyl]-N-ethylmethanesulfonamide?
1-bromo-N-[3-(dimethylamino)propyl]-N-ethylmethanesulfonamide has a molecular weight of 287.22 g/mol, XLogP of 0.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-[3-(dimethylamino)propyl]-N-ethylmethanesulfonamide is sourced from PubChem (CID 102995887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).