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

C11H19ClF3NO2S — CID 79586268

IUPAC3-chloro-N-(1-cyclopropylethyl)-2-methyl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)N(CC(F)(F)F)C(C)C1CC1
InChIInChI=1S/C11H19ClF3NO2S/c1-8(5-12)6-19(17,18)16(7-11(13,14)15)9(2)10-3-4-10/h8-10H,3-7H2,1-2H3
InChIKeyAPHRUFXKOHBVFB-UHFFFAOYSA-N
MW321.79 g/mol
LogP2.85
Rot. Bonds7

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

3-chloro-N-(1-cyclopropylethyl)-2-methyl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide (PubChem CID 79586268) has the molecular formula C11H19ClF3NO2S and a molecular weight of 321.79 g/mol. Its IUPAC name is 3-chloro-N-(1-cyclopropylethyl)-2-methyl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-(1-cyclopropylethyl)-2-methyl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
PubChem CID79586268
Molecular FormulaC11H19ClF3NO2S
Molecular Weight321.79 g/mol
Exact Mass321.08
IUPAC Name3-chloro-N-(1-cyclopropylethyl)-2-methyl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)N(CC(F)(F)F)C(C)C1CC1
InChIInChI=1S/C11H19ClF3NO2S/c1-8(5-12)6-19(17,18)16(7-11(13,14)15)9(2)10-3-4-10/h8-10H,3-7H2,1-2H3
InChIKeyAPHRUFXKOHBVFB-UHFFFAOYSA-N
XLogP2.85
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(1-cyclopropylethyl)-2-methyl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide?
The IUPAC name of 3-chloro-N-(1-cyclopropylethyl)-2-methyl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide (CID 79586268) is 3-chloro-N-(1-cyclopropylethyl)-2-methyl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-(1-cyclopropylethyl)-2-methyl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-(1-cyclopropylethyl)-2-methyl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide is CC(CCl)CS(=O)(=O)N(CC(F)(F)F)C(C)C1CC1.
What is the InChIKey of 3-chloro-N-(1-cyclopropylethyl)-2-methyl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide?
The InChIKey is APHRUFXKOHBVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClF3NO2S/c1-8(5-12)6-19(17,18)16(7-11(13,14)15)9(2)10-3-4-10/h8-10H,3-7H2,1-2H3.
What are the key properties of 3-chloro-N-(1-cyclopropylethyl)-2-methyl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide?
3-chloro-N-(1-cyclopropylethyl)-2-methyl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide has a molecular weight of 321.79 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1-cyclopropylethyl)-2-methyl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide is sourced from PubChem (CID 79586268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).