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

C17H16FN3O4S2 — CID 2560785

IUPAC2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
SMILESCN(C)S(=O)(=O)c1ccc2oc(SCC(=O)Nc3ccccc3F)nc2c1
InChIInChI=1S/C17H16FN3O4S2/c1-21(2)27(23,24)11-7-8-15-14(9-11)20-17(25-15)26-10-16(22)19-13-6-4-3-5-12(13)18/h3-9H,10H2,1-2H3,(H,19,22)
InChIKeyXORSJDAGESXRSD-UHFFFAOYSA-N
MW409.46 g/mol
LogP2.95
Rot. Bonds6

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

2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide (PubChem CID 2560785) has the molecular formula C17H16FN3O4S2 and a molecular weight of 409.46 g/mol. Its IUPAC name is 2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
PubChem CID2560785
Molecular FormulaC17H16FN3O4S2
Molecular Weight409.46 g/mol
Exact Mass409.06
IUPAC Name2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
SMILESCN(C)S(=O)(=O)c1ccc2oc(SCC(=O)Nc3ccccc3F)nc2c1
InChIInChI=1S/C17H16FN3O4S2/c1-21(2)27(23,24)11-7-8-15-14(9-11)20-17(25-15)26-10-16(22)19-13-6-4-3-5-12(13)18/h3-9H,10H2,1-2H3,(H,19,22)
InChIKeyXORSJDAGESXRSD-UHFFFAOYSA-N
XLogP2.95
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 52.95
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-fluorophenyl)acetamide?
The IUPAC name of 2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide (CID 2560785) is 2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide is CN(C)S(=O)(=O)c1ccc2oc(SCC(=O)Nc3ccccc3F)nc2c1.
What is the InChIKey of 2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
The InChIKey is XORSJDAGESXRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O4S2/c1-21(2)27(23,24)11-7-8-15-14(9-11)20-17(25-15)26-10-16(22)19-13-6-4-3-5-12(13)18/h3-9H,10H2,1-2H3,(H,19,22).
What are the key properties of 2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide has a molecular weight of 409.46 g/mol, XLogP of 2.95, 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-fluorophenyl)acetamide is sourced from PubChem (CID 2560785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).