phenyl 5-(dimethylsulfamoyl)-2-methylbenzoate

C16H17NO4S — CID 8765368

IUPACphenyl 5-(dimethylsulfamoyl)-2-methylbenzoate
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1C(=O)Oc1ccccc1
InChIInChI=1S/C16H17NO4S/c1-12-9-10-14(22(19,20)17(2)3)11-15(12)16(18)21-13-7-5-4-6-8-13/h4-11H,1-3H3
InChIKeyZICHGMHGVUNLJB-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.46
Rot. Bonds4

About phenyl 5-(dimethylsulfamoyl)-2-methylbenzoate

phenyl 5-(dimethylsulfamoyl)-2-methylbenzoate (PubChem CID 8765368) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is phenyl 5-(dimethylsulfamoyl)-2-methylbenzoate.

Molecular Properties

Compound Namephenyl 5-(dimethylsulfamoyl)-2-methylbenzoate
PubChem CID8765368
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Namephenyl 5-(dimethylsulfamoyl)-2-methylbenzoate
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1C(=O)Oc1ccccc1
InChIInChI=1S/C16H17NO4S/c1-12-9-10-14(22(19,20)17(2)3)11-15(12)16(18)21-13-7-5-4-6-8-13/h4-11H,1-3H3
InChIKeyZICHGMHGVUNLJB-UHFFFAOYSA-N
XLogP2.46
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.46
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-oxochromen-7-yl) 5-(dimethylsulfamoyl)-2-methylbenzoate
CID 8921200
methyl 2-methyl-5-[methyl(phenyl)sulfamoyl]benzoate
CID 95970846
[3-(dimethylsulfamoyl)phenyl]methyl 5-(dimethylsulfamoyl)-2-methylbenzoate
CID 42986561
phenyl 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2668421
methyl 5-[benzyl(methyl)sulfamoyl]-2-methylbenzoate
CID 96566230
methyl 5-[bromo(phenyl)sulfamoyl]-2-methylbenzoate
CID 91135602
[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2-fluorobenzoate
CID 7923671
2-chloro-5-(dimethylsulfamoyl)-N-methyl-N-(2-phenoxyethyl)benzamide
CID 8960771
N-benzyl-5-(dimethylsulfamoyl)-2-methyl-N-(2-phenylethyl)benzamide
CID 24676552
methyl 2-methyl-5-[phenyl(pyridin-3-yl)sulfamoyl]benzoate
CID 91296881
[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2,3-dimethylbenzoate
CID 71904195
methyl 4-[[5-(dimethylsulfamoyl)-2-methylbenzoyl]amino]benzoate
CID 18083965

Frequently Asked Questions

What is the IUPAC name of phenyl 5-(dimethylsulfamoyl)-2-methylbenzoate?
The IUPAC name of phenyl 5-(dimethylsulfamoyl)-2-methylbenzoate (CID 8765368) is phenyl 5-(dimethylsulfamoyl)-2-methylbenzoate.
What is the SMILES notation for phenyl 5-(dimethylsulfamoyl)-2-methylbenzoate?
The canonical SMILES for phenyl 5-(dimethylsulfamoyl)-2-methylbenzoate is Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 5-(dimethylsulfamoyl)-2-methylbenzoate?
The InChIKey is ZICHGMHGVUNLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-12-9-10-14(22(19,20)17(2)3)11-15(12)16(18)21-13-7-5-4-6-8-13/h4-11H,1-3H3.
What are the key properties of phenyl 5-(dimethylsulfamoyl)-2-methylbenzoate?
phenyl 5-(dimethylsulfamoyl)-2-methylbenzoate has a molecular weight of 319.38 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 5-(dimethylsulfamoyl)-2-methylbenzoate is sourced from PubChem (CID 8765368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).