3-chloro-N-[3-(dimethylamino)propyl]-N-(2-methoxyethyl)propane-1-sulfonamide

C11H25ClN2O3S — CID 54877226

IUPAC3-chloro-N-[3-(dimethylamino)propyl]-N-(2-methoxyethyl)propane-1-sulfonamide
SMILESCOCCN(CCCN(C)C)S(=O)(=O)CCCCl
InChIInChI=1S/C11H25ClN2O3S/c1-13(2)7-5-8-14(9-10-17-3)18(15,16)11-4-6-12/h4-11H2,1-3H3
InChIKeyLYFSPIHVVOJEEG-UHFFFAOYSA-N
MW300.85 g/mol
LogP0.85
Rot. Bonds11

About 3-chloro-N-[3-(dimethylamino)propyl]-N-(2-methoxyethyl)propane-1-sulfonamide

3-chloro-N-[3-(dimethylamino)propyl]-N-(2-methoxyethyl)propane-1-sulfonamide (PubChem CID 54877226) has the molecular formula C11H25ClN2O3S and a molecular weight of 300.85 g/mol. Its IUPAC name is 3-chloro-N-[3-(dimethylamino)propyl]-N-(2-methoxyethyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-[3-(dimethylamino)propyl]-N-(2-methoxyethyl)propane-1-sulfonamide
PubChem CID54877226
Molecular FormulaC11H25ClN2O3S
Molecular Weight300.85 g/mol
Exact Mass300.13
IUPAC Name3-chloro-N-[3-(dimethylamino)propyl]-N-(2-methoxyethyl)propane-1-sulfonamide
SMILESCOCCN(CCCN(C)C)S(=O)(=O)CCCCl
InChIInChI=1S/C11H25ClN2O3S/c1-13(2)7-5-8-14(9-10-17-3)18(15,16)11-4-6-12/h4-11H2,1-3H3
InChIKeyLYFSPIHVVOJEEG-UHFFFAOYSA-N
XLogP0.85
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.85
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[3-(dimethylamino)propyl]-N-(2-methoxyethyl)propane-1-sulfonamide?
The IUPAC name of 3-chloro-N-[3-(dimethylamino)propyl]-N-(2-methoxyethyl)propane-1-sulfonamide (CID 54877226) is 3-chloro-N-[3-(dimethylamino)propyl]-N-(2-methoxyethyl)propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-[3-(dimethylamino)propyl]-N-(2-methoxyethyl)propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-[3-(dimethylamino)propyl]-N-(2-methoxyethyl)propane-1-sulfonamide is COCCN(CCCN(C)C)S(=O)(=O)CCCCl.
What is the InChIKey of 3-chloro-N-[3-(dimethylamino)propyl]-N-(2-methoxyethyl)propane-1-sulfonamide?
The InChIKey is LYFSPIHVVOJEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25ClN2O3S/c1-13(2)7-5-8-14(9-10-17-3)18(15,16)11-4-6-12/h4-11H2,1-3H3.
What are the key properties of 3-chloro-N-[3-(dimethylamino)propyl]-N-(2-methoxyethyl)propane-1-sulfonamide?
3-chloro-N-[3-(dimethylamino)propyl]-N-(2-methoxyethyl)propane-1-sulfonamide has a molecular weight of 300.85 g/mol, XLogP of 0.85, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-(dimethylamino)propyl]-N-(2-methoxyethyl)propane-1-sulfonamide is sourced from PubChem (CID 54877226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).