(2,6-dimethylphenyl) 4-(dimethylsulfamoyl)benzoate

C17H19NO4S — CID 4310062

IUPAC(2,6-dimethylphenyl) 4-(dimethylsulfamoyl)benzoate
SMILESCc1cccc(C)c1OC(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C17H19NO4S/c1-12-6-5-7-13(2)16(12)22-17(19)14-8-10-15(11-9-14)23(20,21)18(3)4/h5-11H,1-4H3
InChIKeyUHLASFGWHGXJTN-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.77
Rot. Bonds4

About (2,6-dimethylphenyl) 4-(dimethylsulfamoyl)benzoate

(2,6-dimethylphenyl) 4-(dimethylsulfamoyl)benzoate (PubChem CID 4310062) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is (2,6-dimethylphenyl) 4-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) 4-(dimethylsulfamoyl)benzoate
PubChem CID4310062
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name(2,6-dimethylphenyl) 4-(dimethylsulfamoyl)benzoate
SMILESCc1cccc(C)c1OC(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C17H19NO4S/c1-12-6-5-7-13(2)16(12)22-17(19)14-8-10-15(11-9-14)23(20,21)18(3)4/h5-11H,1-4H3
InChIKeyUHLASFGWHGXJTN-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

(2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate
CID 3946899
(3-bromophenyl) 4-(dimethylsulfamoyl)benzoate
CID 8017741
(4-chloro-2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate
CID 8914010
(2-methylphenyl)methyl 4-(dimethylsulfamoyl)benzoate
CID 7844428
(2,3,6-trimethylphenyl) 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2592019
N-(2,6-dimethylphenyl)-4-(dimethylsulfamoyl)benzamide
CID 7719621
methyl 2-[4-(dimethylsulfamoyl)benzoyl]oxybenzoate
CID 17391310
2-(2-methylphenoxy)ethyl 4-(dimethylsulfamoyl)benzoate
CID 9271702
(4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(dimethylsulfamoyl)benzoate
CID 18280867
(2,6-dimethylphenyl) 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 17451689
(4-bromo-2-chloro-6-methylphenyl) 3-(dimethylsulfamoyl)benzoate
CID 3581621
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 2603479

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) 4-(dimethylsulfamoyl)benzoate?
The IUPAC name of (2,6-dimethylphenyl) 4-(dimethylsulfamoyl)benzoate (CID 4310062) is (2,6-dimethylphenyl) 4-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for (2,6-dimethylphenyl) 4-(dimethylsulfamoyl)benzoate?
The canonical SMILES for (2,6-dimethylphenyl) 4-(dimethylsulfamoyl)benzoate is Cc1cccc(C)c1OC(=O)c1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of (2,6-dimethylphenyl) 4-(dimethylsulfamoyl)benzoate?
The InChIKey is UHLASFGWHGXJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-12-6-5-7-13(2)16(12)22-17(19)14-8-10-15(11-9-14)23(20,21)18(3)4/h5-11H,1-4H3.
What are the key properties of (2,6-dimethylphenyl) 4-(dimethylsulfamoyl)benzoate?
(2,6-dimethylphenyl) 4-(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) 4-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 4310062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).