2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide

C13H14F3N3O4S2 — CID 2078633

IUPAC2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCN(C)S(=O)(=O)c1ccc2oc(SCC(=O)NCC(F)(F)F)nc2c1
InChIInChI=1S/C13H14F3N3O4S2/c1-19(2)25(21,22)8-3-4-10-9(5-8)18-12(23-10)24-6-11(20)17-7-13(14,15)16/h3-5H,6-7H2,1-2H3,(H,17,20)
InChIKeyGOQAVIDCLLNIQT-UHFFFAOYSA-N
MW397.40 g/mol
LogP1.85
Rot. Bonds6

About 2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide

2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 2078633) has the molecular formula C13H14F3N3O4S2 and a molecular weight of 397.40 g/mol. Its IUPAC name is 2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID2078633
Molecular FormulaC13H14F3N3O4S2
Molecular Weight397.40 g/mol
Exact Mass397.04
IUPAC Name2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCN(C)S(=O)(=O)c1ccc2oc(SCC(=O)NCC(F)(F)F)nc2c1
InChIInChI=1S/C13H14F3N3O4S2/c1-19(2)25(21,22)8-3-4-10-9(5-8)18-12(23-10)24-6-11(20)17-7-13(14,15)16/h3-5H,6-7H2,1-2H3,(H,17,20)
InChIKeyGOQAVIDCLLNIQT-UHFFFAOYSA-N
XLogP1.85
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (CID 2078633) is 2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is CN(C)S(=O)(=O)c1ccc2oc(SCC(=O)NCC(F)(F)F)nc2c1.
What is the InChIKey of 2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is GOQAVIDCLLNIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O4S2/c1-19(2)25(21,22)8-3-4-10-9(5-8)18-12(23-10)24-6-11(20)17-7-13(14,15)16/h3-5H,6-7H2,1-2H3,(H,17,20).
What are the key properties of 2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 397.40 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 2078633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).