2-phenylethyl 4-(dimethylsulfamoyl)benzoate

C17H19NO4S — CID 2115182

IUPAC2-phenylethyl 4-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)OCCc2ccccc2)cc1
InChIInChI=1S/C17H19NO4S/c1-18(2)23(20,21)16-10-8-15(9-11-16)17(19)22-13-12-14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3
InChIKeyFKRPRXCODXHQAA-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.34
Rot. Bonds6

About 2-phenylethyl 4-(dimethylsulfamoyl)benzoate

2-phenylethyl 4-(dimethylsulfamoyl)benzoate (PubChem CID 2115182) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-phenylethyl 4-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name2-phenylethyl 4-(dimethylsulfamoyl)benzoate
PubChem CID2115182
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name2-phenylethyl 4-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)OCCc2ccccc2)cc1
InChIInChI=1S/C17H19NO4S/c1-18(2)23(20,21)16-10-8-15(9-11-16)17(19)22-13-12-14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3
InChIKeyFKRPRXCODXHQAA-UHFFFAOYSA-N
XLogP2.34
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-(dimethylsulfamoyl)benzoate?
The IUPAC name of 2-phenylethyl 4-(dimethylsulfamoyl)benzoate (CID 2115182) is 2-phenylethyl 4-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for 2-phenylethyl 4-(dimethylsulfamoyl)benzoate?
The canonical SMILES for 2-phenylethyl 4-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1ccc(C(=O)OCCc2ccccc2)cc1.
What is the InChIKey of 2-phenylethyl 4-(dimethylsulfamoyl)benzoate?
The InChIKey is FKRPRXCODXHQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-18(2)23(20,21)16-10-8-15(9-11-16)17(19)22-13-12-14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3.
What are the key properties of 2-phenylethyl 4-(dimethylsulfamoyl)benzoate?
2-phenylethyl 4-(dimethylsulfamoyl)benzoate has a molecular weight of 333.41 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 2115182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).