3-chloro-N-(3-ethoxypropyl)-2-methyl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide

C11H21ClF3NO3S — CID 79586272

IUPAC3-chloro-N-(3-ethoxypropyl)-2-methyl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
SMILESCCOCCCN(CC(F)(F)F)S(=O)(=O)CC(C)CCl
InChIInChI=1S/C11H21ClF3NO3S/c1-3-19-6-4-5-16(9-11(13,14)15)20(17,18)8-10(2)7-12/h10H,3-9H2,1-2H3
InChIKeyMTKPLBOIJWBABD-UHFFFAOYSA-N
MW339.81 g/mol
LogP2.48
Rot. Bonds10

About 3-chloro-N-(3-ethoxypropyl)-2-methyl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide

3-chloro-N-(3-ethoxypropyl)-2-methyl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide (PubChem CID 79586272) has the molecular formula C11H21ClF3NO3S and a molecular weight of 339.81 g/mol. Its IUPAC name is 3-chloro-N-(3-ethoxypropyl)-2-methyl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-(3-ethoxypropyl)-2-methyl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
PubChem CID79586272
Molecular FormulaC11H21ClF3NO3S
Molecular Weight339.81 g/mol
Exact Mass339.09
IUPAC Name3-chloro-N-(3-ethoxypropyl)-2-methyl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
SMILESCCOCCCN(CC(F)(F)F)S(=O)(=O)CC(C)CCl
InChIInChI=1S/C11H21ClF3NO3S/c1-3-19-6-4-5-16(9-11(13,14)15)20(17,18)8-10(2)7-12/h10H,3-9H2,1-2H3
InChIKeyMTKPLBOIJWBABD-UHFFFAOYSA-N
XLogP2.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.81
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-ethoxypropyl)-2-methyl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide?
The IUPAC name of 3-chloro-N-(3-ethoxypropyl)-2-methyl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide (CID 79586272) is 3-chloro-N-(3-ethoxypropyl)-2-methyl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-(3-ethoxypropyl)-2-methyl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-(3-ethoxypropyl)-2-methyl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide is CCOCCCN(CC(F)(F)F)S(=O)(=O)CC(C)CCl.
What is the InChIKey of 3-chloro-N-(3-ethoxypropyl)-2-methyl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide?
The InChIKey is MTKPLBOIJWBABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21ClF3NO3S/c1-3-19-6-4-5-16(9-11(13,14)15)20(17,18)8-10(2)7-12/h10H,3-9H2,1-2H3.
What are the key properties of 3-chloro-N-(3-ethoxypropyl)-2-methyl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide?
3-chloro-N-(3-ethoxypropyl)-2-methyl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide has a molecular weight of 339.81 g/mol, XLogP of 2.48, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-ethoxypropyl)-2-methyl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide is sourced from PubChem (CID 79586272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).