(2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate

C17H19NO4S — CID 3946899

IUPAC(2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate
SMILESCc1cccc(C)c1OC(=O)c1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C17H19NO4S/c1-12-7-5-8-13(2)16(12)22-17(19)14-9-6-10-15(11-14)23(20,21)18(3)4/h5-11H,1-4H3
InChIKeyGDGPACXIFPILAT-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.77
Rot. Bonds4

About (2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate

(2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate (PubChem CID 3946899) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is (2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate
PubChem CID3946899
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name(2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate
SMILESCc1cccc(C)c1OC(=O)c1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C17H19NO4S/c1-12-7-5-8-13(2)16(12)22-17(19)14-9-6-10-15(11-14)23(20,21)18(3)4/h5-11H,1-4H3
InChIKeyGDGPACXIFPILAT-UHFFFAOYSA-N
XLogP2.77
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate
CID 8914010
(2,6-dimethylphenyl) 4-(dimethylsulfamoyl)benzoate
CID 4310062
(4-bromo-2-chloro-6-methylphenyl) 3-(dimethylsulfamoyl)benzoate
CID 3581621
(4-chloro-2-methylphenyl) 3-(dimethylsulfamoyl)benzoate
CID 4812815
(4-fluorophenyl) 3-(dimethylsulfamoyl)benzoate
CID 8764876
(3-bromophenyl) 3-(dimethylsulfamoyl)benzoate
CID 8017745
(2,6-dimethylphenyl) 3-morpholin-4-ylsulfonylbenzoate
CID 2679308
[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7960679
3-(dimethylsulfamoyl)-N-(2-methylphenyl)benzamide
CID 2221549
(1-oxo-1-phenylpropan-2-yl) 3-(dimethylsulfamoyl)benzoate
CID 4573416
[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 3-(dimethylsulfamoyl)benzoate
CID 7960621
(4-butoxycarbonylphenyl) 3-(dimethylsulfamoyl)benzoate
CID 8802721

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate?
The IUPAC name of (2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate (CID 3946899) is (2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for (2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for (2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate is Cc1cccc(C)c1OC(=O)c1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of (2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate?
The InChIKey is GDGPACXIFPILAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-12-7-5-8-13(2)16(12)22-17(19)14-9-6-10-15(11-14)23(20,21)18(3)4/h5-11H,1-4H3.
What are the key properties of (2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate?
(2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate has a molecular weight of 333.41 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 3946899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).