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

C7H13ClF3NO3S — CID 60959314

IUPAC3-chloro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
SMILESO=S(=O)(CCCCl)N(CCO)CC(F)(F)F
InChIInChI=1S/C7H13ClF3NO3S/c8-2-1-5-16(14,15)12(3-4-13)6-7(9,10)11/h13H,1-6H2
InChIKeyYBBCESYAXFOGGH-UHFFFAOYSA-N
MW283.70 g/mol
LogP0.80
Rot. Bonds7

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

3-chloro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide (PubChem CID 60959314) has the molecular formula C7H13ClF3NO3S and a molecular weight of 283.70 g/mol. Its IUPAC name is 3-chloro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
PubChem CID60959314
Molecular FormulaC7H13ClF3NO3S
Molecular Weight283.70 g/mol
Exact Mass283.03
IUPAC Name3-chloro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
SMILESO=S(=O)(CCCCl)N(CCO)CC(F)(F)F
InChIInChI=1S/C7H13ClF3NO3S/c8-2-1-5-16(14,15)12(3-4-13)6-7(9,10)11/h13H,1-6H2
InChIKeyYBBCESYAXFOGGH-UHFFFAOYSA-N
XLogP0.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.70
LogP ≤ 50.80
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-(2,2,2-trifluoroethyl)propane-1-sulfonamide?
The IUPAC name of 3-chloro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide (CID 60959314) is 3-chloro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide is O=S(=O)(CCCCl)N(CCO)CC(F)(F)F.
What is the InChIKey of 3-chloro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide?
The InChIKey is YBBCESYAXFOGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClF3NO3S/c8-2-1-5-16(14,15)12(3-4-13)6-7(9,10)11/h13H,1-6H2.
What are the key properties of 3-chloro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide?
3-chloro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide has a molecular weight of 283.70 g/mol, XLogP of 0.80, 7 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-(2,2,2-trifluoroethyl)propane-1-sulfonamide is sourced from PubChem (CID 60959314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).