(2R,3R)-2-methyl-N-[2-(3,4,5-trifluorophenyl)ethyl]oxolane-3-sulfonamide

C13H16F3NO3S — CID 99857548

IUPAC(2R,3R)-2-methyl-N-[2-(3,4,5-trifluorophenyl)ethyl]oxolane-3-sulfonamide
SMILESC[C@H]1OCC[C@H]1S(=O)(=O)NCCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H16F3NO3S/c1-8-12(3-5-20-8)21(18,19)17-4-2-9-6-10(14)13(16)11(15)7-9/h6-8,12,17H,2-5H2,1H3/t8-,12-/m1/s1
InChIKeyDUXDWJLBHCLDJB-PRHODGIISA-N
MW323.34 g/mol
LogP1.74
Rot. Bonds5

About (2R,3R)-2-methyl-N-[2-(3,4,5-trifluorophenyl)ethyl]oxolane-3-sulfonamide

(2R,3R)-2-methyl-N-[2-(3,4,5-trifluorophenyl)ethyl]oxolane-3-sulfonamide (PubChem CID 99857548) has the molecular formula C13H16F3NO3S and a molecular weight of 323.34 g/mol. Its IUPAC name is (2R,3R)-2-methyl-N-[2-(3,4,5-trifluorophenyl)ethyl]oxolane-3-sulfonamide.

Molecular Properties

Compound Name(2R,3R)-2-methyl-N-[2-(3,4,5-trifluorophenyl)ethyl]oxolane-3-sulfonamide
PubChem CID99857548
Molecular FormulaC13H16F3NO3S
Molecular Weight323.34 g/mol
Exact Mass323.08
IUPAC Name(2R,3R)-2-methyl-N-[2-(3,4,5-trifluorophenyl)ethyl]oxolane-3-sulfonamide
SMILESC[C@H]1OCC[C@H]1S(=O)(=O)NCCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H16F3NO3S/c1-8-12(3-5-20-8)21(18,19)17-4-2-9-6-10(14)13(16)11(15)7-9/h6-8,12,17H,2-5H2,1H3/t8-,12-/m1/s1
InChIKeyDUXDWJLBHCLDJB-PRHODGIISA-N
XLogP1.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-N-[2-(3,4,5-trifluorophenyl)ethyl]oxolane-3-sulfonamide?
The IUPAC name of (2R,3R)-2-methyl-N-[2-(3,4,5-trifluorophenyl)ethyl]oxolane-3-sulfonamide (CID 99857548) is (2R,3R)-2-methyl-N-[2-(3,4,5-trifluorophenyl)ethyl]oxolane-3-sulfonamide.
What is the SMILES notation for (2R,3R)-2-methyl-N-[2-(3,4,5-trifluorophenyl)ethyl]oxolane-3-sulfonamide?
The canonical SMILES for (2R,3R)-2-methyl-N-[2-(3,4,5-trifluorophenyl)ethyl]oxolane-3-sulfonamide is C[C@H]1OCC[C@H]1S(=O)(=O)NCCc1cc(F)c(F)c(F)c1.
What is the InChIKey of (2R,3R)-2-methyl-N-[2-(3,4,5-trifluorophenyl)ethyl]oxolane-3-sulfonamide?
The InChIKey is DUXDWJLBHCLDJB-PRHODGIISA-N. The full InChI is InChI=1S/C13H16F3NO3S/c1-8-12(3-5-20-8)21(18,19)17-4-2-9-6-10(14)13(16)11(15)7-9/h6-8,12,17H,2-5H2,1H3/t8-,12-/m1/s1.
What are the key properties of (2R,3R)-2-methyl-N-[2-(3,4,5-trifluorophenyl)ethyl]oxolane-3-sulfonamide?
(2R,3R)-2-methyl-N-[2-(3,4,5-trifluorophenyl)ethyl]oxolane-3-sulfonamide has a molecular weight of 323.34 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-N-[2-(3,4,5-trifluorophenyl)ethyl]oxolane-3-sulfonamide is sourced from PubChem (CID 99857548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).