3-chloro-N-(2-methoxyethyl)-N-methylpropane-1-sulfonamide

C7H16ClNO3S — CID 61042237

IUPAC3-chloro-N-(2-methoxyethyl)-N-methylpropane-1-sulfonamide
SMILESCOCCN(C)S(=O)(=O)CCCCl
InChIInChI=1S/C7H16ClNO3S/c1-9(5-6-12-2)13(10,11)7-3-4-8/h3-7H2,1-2H3
InChIKeyWKYDBQLOEFXYKQ-UHFFFAOYSA-N
MW229.73 g/mol
LogP0.52
Rot. Bonds7

About 3-chloro-N-(2-methoxyethyl)-N-methylpropane-1-sulfonamide

3-chloro-N-(2-methoxyethyl)-N-methylpropane-1-sulfonamide (PubChem CID 61042237) has the molecular formula C7H16ClNO3S and a molecular weight of 229.73 g/mol. Its IUPAC name is 3-chloro-N-(2-methoxyethyl)-N-methylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-(2-methoxyethyl)-N-methylpropane-1-sulfonamide
PubChem CID61042237
Molecular FormulaC7H16ClNO3S
Molecular Weight229.73 g/mol
Exact Mass229.05
IUPAC Name3-chloro-N-(2-methoxyethyl)-N-methylpropane-1-sulfonamide
SMILESCOCCN(C)S(=O)(=O)CCCCl
InChIInChI=1S/C7H16ClNO3S/c1-9(5-6-12-2)13(10,11)7-3-4-8/h3-7H2,1-2H3
InChIKeyWKYDBQLOEFXYKQ-UHFFFAOYSA-N
XLogP0.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.73
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-methoxyethyl)-N-methylpropane-1-sulfonamide?
The IUPAC name of 3-chloro-N-(2-methoxyethyl)-N-methylpropane-1-sulfonamide (CID 61042237) is 3-chloro-N-(2-methoxyethyl)-N-methylpropane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-(2-methoxyethyl)-N-methylpropane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-(2-methoxyethyl)-N-methylpropane-1-sulfonamide is COCCN(C)S(=O)(=O)CCCCl.
What is the InChIKey of 3-chloro-N-(2-methoxyethyl)-N-methylpropane-1-sulfonamide?
The InChIKey is WKYDBQLOEFXYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16ClNO3S/c1-9(5-6-12-2)13(10,11)7-3-4-8/h3-7H2,1-2H3.
What are the key properties of 3-chloro-N-(2-methoxyethyl)-N-methylpropane-1-sulfonamide?
3-chloro-N-(2-methoxyethyl)-N-methylpropane-1-sulfonamide has a molecular weight of 229.73 g/mol, XLogP of 0.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-methoxyethyl)-N-methylpropane-1-sulfonamide is sourced from PubChem (CID 61042237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).