3-chloro-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)propane-1-sulfonamide

C11H25ClN2O2S — CID 54877166

IUPAC3-chloro-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)propane-1-sulfonamide
SMILESCC(C)CN(CCN(C)C)S(=O)(=O)CCCCl
InChIInChI=1S/C11H25ClN2O2S/c1-11(2)10-14(8-7-13(3)4)17(15,16)9-5-6-12/h11H,5-10H2,1-4H3
InChIKeyWMOOQONOZZQAGQ-UHFFFAOYSA-N
MW284.85 g/mol
LogP1.46
Rot. Bonds9

About 3-chloro-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)propane-1-sulfonamide

3-chloro-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)propane-1-sulfonamide (PubChem CID 54877166) has the molecular formula C11H25ClN2O2S and a molecular weight of 284.85 g/mol. Its IUPAC name is 3-chloro-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)propane-1-sulfonamide
PubChem CID54877166
Molecular FormulaC11H25ClN2O2S
Molecular Weight284.85 g/mol
Exact Mass284.13
IUPAC Name3-chloro-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)propane-1-sulfonamide
SMILESCC(C)CN(CCN(C)C)S(=O)(=O)CCCCl
InChIInChI=1S/C11H25ClN2O2S/c1-11(2)10-14(8-7-13(3)4)17(15,16)9-5-6-12/h11H,5-10H2,1-4H3
InChIKeyWMOOQONOZZQAGQ-UHFFFAOYSA-N
XLogP1.46
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.85
LogP ≤ 51.46
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-(dimethylamino)ethyl]-N-(2-methylpropyl)propane-1-sulfonamide?
The IUPAC name of 3-chloro-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)propane-1-sulfonamide (CID 54877166) is 3-chloro-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)propane-1-sulfonamide is CC(C)CN(CCN(C)C)S(=O)(=O)CCCCl.
What is the InChIKey of 3-chloro-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)propane-1-sulfonamide?
The InChIKey is WMOOQONOZZQAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25ClN2O2S/c1-11(2)10-14(8-7-13(3)4)17(15,16)9-5-6-12/h11H,5-10H2,1-4H3.
What are the key properties of 3-chloro-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)propane-1-sulfonamide?
3-chloro-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)propane-1-sulfonamide has a molecular weight of 284.85 g/mol, XLogP of 1.46, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)propane-1-sulfonamide is sourced from PubChem (CID 54877166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).