methyl 5-(dimethylsulfamoyl)-4-fluoro-2-propylbenzoate

C13H18FNO4S — CID 22101466

IUPACmethyl 5-(dimethylsulfamoyl)-4-fluoro-2-propylbenzoate
SMILESCCCc1cc(F)c(S(=O)(=O)N(C)C)cc1C(=O)OC
InChIInChI=1S/C13H18FNO4S/c1-5-6-9-7-11(14)12(20(17,18)15(2)3)8-10(9)13(16)19-4/h7-8H,5-6H2,1-4H3
InChIKeyCGQYIAWTPDVTHQ-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.82
Rot. Bonds5

About methyl 5-(dimethylsulfamoyl)-4-fluoro-2-propylbenzoate

methyl 5-(dimethylsulfamoyl)-4-fluoro-2-propylbenzoate (PubChem CID 22101466) has the molecular formula C13H18FNO4S and a molecular weight of 303.36 g/mol. Its IUPAC name is methyl 5-(dimethylsulfamoyl)-4-fluoro-2-propylbenzoate.

Molecular Properties

Compound Namemethyl 5-(dimethylsulfamoyl)-4-fluoro-2-propylbenzoate
PubChem CID22101466
Molecular FormulaC13H18FNO4S
Molecular Weight303.36 g/mol
Exact Mass303.09
IUPAC Namemethyl 5-(dimethylsulfamoyl)-4-fluoro-2-propylbenzoate
SMILESCCCc1cc(F)c(S(=O)(=O)N(C)C)cc1C(=O)OC
InChIInChI=1S/C13H18FNO4S/c1-5-6-9-7-11(14)12(20(17,18)15(2)3)8-10(9)13(16)19-4/h7-8H,5-6H2,1-4H3
InChIKeyCGQYIAWTPDVTHQ-UHFFFAOYSA-N
XLogP1.82
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-(dimethylsulfamoyl)-2,3,4-trifluorobenzoate
CID 12050375
methyl 2-fluoro-4-hexyl-5-methylsulfonylbenzoate
CID 18937159
(2-fluoro-5-methoxy-4-propylphenyl) trifluoromethanesulfonate;methyl 2-fluoro-5-methoxy-4-propylbenzoate
CID 161256719
dimethyl 2-propylbenzene-1,4-dicarboxylate
CID 161443646
methyl 4-chloro-5-(dimethylsulfamoyl)-2-propan-2-ylbenzoate
CID 22101471
methyl 2-ethyl-5-methylsulfonyl-4-pentylbenzoate
CID 18937189
methyl 4-amino-2-bromo-5-propylbenzoate
CID 166893041
methyl 2-propan-2-yloxy-5-propylpyridine-4-carboxylate
CID 90246137
methyl 5-(dimethylsulfamoyl)-2-ethoxy-4-(8,8,8-trifluorooctylamino)benzoate
CID 155167999
methane;methyl 2-propylbenzoate
CID 167647144
methyl 4-fluoro-5-propylthiophene-2-carboxylate
CID 22134205
methyl 2-(bromomethyl)-5-fluoro-4-methylbenzoate
CID 171018123

Frequently Asked Questions

What is the IUPAC name of methyl 5-(dimethylsulfamoyl)-4-fluoro-2-propylbenzoate?
The IUPAC name of methyl 5-(dimethylsulfamoyl)-4-fluoro-2-propylbenzoate (CID 22101466) is methyl 5-(dimethylsulfamoyl)-4-fluoro-2-propylbenzoate.
What is the SMILES notation for methyl 5-(dimethylsulfamoyl)-4-fluoro-2-propylbenzoate?
The canonical SMILES for methyl 5-(dimethylsulfamoyl)-4-fluoro-2-propylbenzoate is CCCc1cc(F)c(S(=O)(=O)N(C)C)cc1C(=O)OC.
What is the InChIKey of methyl 5-(dimethylsulfamoyl)-4-fluoro-2-propylbenzoate?
The InChIKey is CGQYIAWTPDVTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4S/c1-5-6-9-7-11(14)12(20(17,18)15(2)3)8-10(9)13(16)19-4/h7-8H,5-6H2,1-4H3.
What are the key properties of methyl 5-(dimethylsulfamoyl)-4-fluoro-2-propylbenzoate?
methyl 5-(dimethylsulfamoyl)-4-fluoro-2-propylbenzoate has a molecular weight of 303.36 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(dimethylsulfamoyl)-4-fluoro-2-propylbenzoate is sourced from PubChem (CID 22101466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).