3,4,5-trifluoro-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]benzenesulfonamide

C13H13F3N2O3S — CID 71997561

IUPAC3,4,5-trifluoro-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]benzenesulfonamide
SMILESCC(C)c1cc(CNS(=O)(=O)c2cc(F)c(F)c(F)c2)on1
InChIInChI=1S/C13H13F3N2O3S/c1-7(2)12-3-8(21-18-12)6-17-22(19,20)9-4-10(14)13(16)11(15)5-9/h3-5,7,17H,6H2,1-2H3
InChIKeyUVFDEAKFDCCNBL-UHFFFAOYSA-N
MW334.32 g/mol
LogP2.69
Rot. Bonds5

About 3,4,5-trifluoro-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]benzenesulfonamide

3,4,5-trifluoro-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]benzenesulfonamide (PubChem CID 71997561) has the molecular formula C13H13F3N2O3S and a molecular weight of 334.32 g/mol. Its IUPAC name is 3,4,5-trifluoro-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4,5-trifluoro-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]benzenesulfonamide
PubChem CID71997561
Molecular FormulaC13H13F3N2O3S
Molecular Weight334.32 g/mol
Exact Mass334.06
IUPAC Name3,4,5-trifluoro-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]benzenesulfonamide
SMILESCC(C)c1cc(CNS(=O)(=O)c2cc(F)c(F)c(F)c2)on1
InChIInChI=1S/C13H13F3N2O3S/c1-7(2)12-3-8(21-18-12)6-17-22(19,20)9-4-10(14)13(16)11(15)5-9/h3-5,7,17H,6H2,1-2H3
InChIKeyUVFDEAKFDCCNBL-UHFFFAOYSA-N
XLogP2.69
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3,4,5-trifluoro-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]benzenesulfonamide?
The IUPAC name of 3,4,5-trifluoro-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]benzenesulfonamide (CID 71997561) is 3,4,5-trifluoro-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3,4,5-trifluoro-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3,4,5-trifluoro-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]benzenesulfonamide is CC(C)c1cc(CNS(=O)(=O)c2cc(F)c(F)c(F)c2)on1.
What is the InChIKey of 3,4,5-trifluoro-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]benzenesulfonamide?
The InChIKey is UVFDEAKFDCCNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3S/c1-7(2)12-3-8(21-18-12)6-17-22(19,20)9-4-10(14)13(16)11(15)5-9/h3-5,7,17H,6H2,1-2H3.
What are the key properties of 3,4,5-trifluoro-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]benzenesulfonamide?
3,4,5-trifluoro-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]benzenesulfonamide has a molecular weight of 334.32 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trifluoro-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 71997561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).