1-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylmethanesulfonamide

C7H14BrNO4S2 — CID 83084951

IUPAC1-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylmethanesulfonamide
SMILESCCN(C1CCS(=O)(=O)C1)S(=O)(=O)CBr
InChIInChI=1S/C7H14BrNO4S2/c1-2-9(15(12,13)6-8)7-3-4-14(10,11)5-7/h7H,2-6H2,1H3
InChIKeyMDYYPHUJJADIAR-UHFFFAOYSA-N
MW320.23 g/mol
LogP0.18
Rot. Bonds4

About 1-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylmethanesulfonamide

1-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylmethanesulfonamide (PubChem CID 83084951) has the molecular formula C7H14BrNO4S2 and a molecular weight of 320.23 g/mol. Its IUPAC name is 1-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylmethanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylmethanesulfonamide
PubChem CID83084951
Molecular FormulaC7H14BrNO4S2
Molecular Weight320.23 g/mol
Exact Mass318.95
IUPAC Name1-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylmethanesulfonamide
SMILESCCN(C1CCS(=O)(=O)C1)S(=O)(=O)CBr
InChIInChI=1S/C7H14BrNO4S2/c1-2-9(15(12,13)6-8)7-3-4-14(10,11)5-7/h7H,2-6H2,1H3
InChIKeyMDYYPHUJJADIAR-UHFFFAOYSA-N
XLogP0.18
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 50.18
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

1-bromo-N-cyclohexyl-N-ethylmethanesulfonamide
CID 83092325
N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)ethanesulfonamide
CID 64592350
2-[(1,1-dioxothiolan-3-yl)-ethylsulfonylamino]acetic acid
CID 60675324
2-[(1,1-dioxothiolan-3-yl)-ethylsulfamoyl]propanoic acid
CID 61454198
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzenesulfonamide
CID 51169210
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,3,5,6-tetramethylbenzenesulfonamide
CID 42912908
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]methanesulfonamide
CID 7260297
2,5-dibromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylbenzenesulfonamide
CID 129366084
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3,4-dimethylbenzenesulfonamide
CID 7260446
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 63680610
4-amino-2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzenesulfonamide
CID 61107982
N-[benzyl(methyl)sulfamoyl]-N-ethyl-1,1-dioxothiolan-3-amine
CID 70755777

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylmethanesulfonamide?
The IUPAC name of 1-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylmethanesulfonamide (CID 83084951) is 1-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylmethanesulfonamide.
What is the SMILES notation for 1-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylmethanesulfonamide?
The canonical SMILES for 1-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylmethanesulfonamide is CCN(C1CCS(=O)(=O)C1)S(=O)(=O)CBr.
What is the InChIKey of 1-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylmethanesulfonamide?
The InChIKey is MDYYPHUJJADIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BrNO4S2/c1-2-9(15(12,13)6-8)7-3-4-14(10,11)5-7/h7H,2-6H2,1H3.
What are the key properties of 1-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylmethanesulfonamide?
1-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylmethanesulfonamide has a molecular weight of 320.23 g/mol, XLogP of 0.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylmethanesulfonamide is sourced from PubChem (CID 83084951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).