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

C6H14ClNO3S — CID 60958587

IUPAC3-chloro-N-(2-hydroxyethyl)-N-methylpropane-1-sulfonamide
SMILESCN(CCO)S(=O)(=O)CCCCl
InChIInChI=1S/C6H14ClNO3S/c1-8(4-5-9)12(10,11)6-2-3-7/h9H,2-6H2,1H3
InChIKeyLVBRRGQWKXFNRA-UHFFFAOYSA-N
MW215.70 g/mol
LogP-0.13
Rot. Bonds6

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

3-chloro-N-(2-hydroxyethyl)-N-methylpropane-1-sulfonamide (PubChem CID 60958587) has the molecular formula C6H14ClNO3S and a molecular weight of 215.70 g/mol. Its IUPAC name is 3-chloro-N-(2-hydroxyethyl)-N-methylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-(2-hydroxyethyl)-N-methylpropane-1-sulfonamide
PubChem CID60958587
Molecular FormulaC6H14ClNO3S
Molecular Weight215.70 g/mol
Exact Mass215.04
IUPAC Name3-chloro-N-(2-hydroxyethyl)-N-methylpropane-1-sulfonamide
SMILESCN(CCO)S(=O)(=O)CCCCl
InChIInChI=1S/C6H14ClNO3S/c1-8(4-5-9)12(10,11)6-2-3-7/h9H,2-6H2,1H3
InChIKeyLVBRRGQWKXFNRA-UHFFFAOYSA-N
XLogP-0.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.70
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
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-hydroxyethyl)-N-methylpropane-1-sulfonamide?
The IUPAC name of 3-chloro-N-(2-hydroxyethyl)-N-methylpropane-1-sulfonamide (CID 60958587) is 3-chloro-N-(2-hydroxyethyl)-N-methylpropane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-(2-hydroxyethyl)-N-methylpropane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-(2-hydroxyethyl)-N-methylpropane-1-sulfonamide is CN(CCO)S(=O)(=O)CCCCl.
What is the InChIKey of 3-chloro-N-(2-hydroxyethyl)-N-methylpropane-1-sulfonamide?
The InChIKey is LVBRRGQWKXFNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14ClNO3S/c1-8(4-5-9)12(10,11)6-2-3-7/h9H,2-6H2,1H3.
What are the key properties of 3-chloro-N-(2-hydroxyethyl)-N-methylpropane-1-sulfonamide?
3-chloro-N-(2-hydroxyethyl)-N-methylpropane-1-sulfonamide has a molecular weight of 215.70 g/mol, XLogP of -0.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-hydroxyethyl)-N-methylpropane-1-sulfonamide is sourced from PubChem (CID 60958587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).