3-chloro-N-(2-hydroxyethyl)-N-(1-methylpiperidin-4-yl)propane-1-sulfonamide

C11H23ClN2O3S — CID 54877164

IUPAC3-chloro-N-(2-hydroxyethyl)-N-(1-methylpiperidin-4-yl)propane-1-sulfonamide
SMILESCN1CCC(N(CCO)S(=O)(=O)CCCCl)CC1
InChIInChI=1S/C11H23ClN2O3S/c1-13-6-3-11(4-7-13)14(8-9-15)18(16,17)10-2-5-12/h11,15H,2-10H2,1H3
InChIKeyKTTKTBNQBGDSGV-UHFFFAOYSA-N
MW298.84 g/mol
LogP0.33
Rot. Bonds7

About 3-chloro-N-(2-hydroxyethyl)-N-(1-methylpiperidin-4-yl)propane-1-sulfonamide

3-chloro-N-(2-hydroxyethyl)-N-(1-methylpiperidin-4-yl)propane-1-sulfonamide (PubChem CID 54877164) has the molecular formula C11H23ClN2O3S and a molecular weight of 298.84 g/mol. Its IUPAC name is 3-chloro-N-(2-hydroxyethyl)-N-(1-methylpiperidin-4-yl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-(2-hydroxyethyl)-N-(1-methylpiperidin-4-yl)propane-1-sulfonamide
PubChem CID54877164
Molecular FormulaC11H23ClN2O3S
Molecular Weight298.84 g/mol
Exact Mass298.11
IUPAC Name3-chloro-N-(2-hydroxyethyl)-N-(1-methylpiperidin-4-yl)propane-1-sulfonamide
SMILESCN1CCC(N(CCO)S(=O)(=O)CCCCl)CC1
InChIInChI=1S/C11H23ClN2O3S/c1-13-6-3-11(4-7-13)14(8-9-15)18(16,17)10-2-5-12/h11,15H,2-10H2,1H3
InChIKeyKTTKTBNQBGDSGV-UHFFFAOYSA-N
XLogP0.33
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.84
LogP ≤ 50.33
H-Bond Donors ≤ 51
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-(2-hydroxyethyl)-N-(1-methylpiperidin-4-yl)propane-1-sulfonamide?
The IUPAC name of 3-chloro-N-(2-hydroxyethyl)-N-(1-methylpiperidin-4-yl)propane-1-sulfonamide (CID 54877164) is 3-chloro-N-(2-hydroxyethyl)-N-(1-methylpiperidin-4-yl)propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-(2-hydroxyethyl)-N-(1-methylpiperidin-4-yl)propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-(2-hydroxyethyl)-N-(1-methylpiperidin-4-yl)propane-1-sulfonamide is CN1CCC(N(CCO)S(=O)(=O)CCCCl)CC1.
What is the InChIKey of 3-chloro-N-(2-hydroxyethyl)-N-(1-methylpiperidin-4-yl)propane-1-sulfonamide?
The InChIKey is KTTKTBNQBGDSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23ClN2O3S/c1-13-6-3-11(4-7-13)14(8-9-15)18(16,17)10-2-5-12/h11,15H,2-10H2,1H3.
What are the key properties of 3-chloro-N-(2-hydroxyethyl)-N-(1-methylpiperidin-4-yl)propane-1-sulfonamide?
3-chloro-N-(2-hydroxyethyl)-N-(1-methylpiperidin-4-yl)propane-1-sulfonamide has a molecular weight of 298.84 g/mol, XLogP of 0.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-hydroxyethyl)-N-(1-methylpiperidin-4-yl)propane-1-sulfonamide is sourced from PubChem (CID 54877164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).