methyl 3-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]benzoate

C17H18FNO4S — CID 51335257

IUPACmethyl 3-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N(C)C(C)c2ccc(F)cc2)c1
InChIInChI=1S/C17H18FNO4S/c1-12(13-7-9-15(18)10-8-13)19(2)24(21,22)16-6-4-5-14(11-16)17(20)23-3/h4-12H,1-3H3
InChIKeyOEQGRUMXUZBZIT-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.99
Rot. Bonds5

About methyl 3-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]benzoate

methyl 3-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]benzoate (PubChem CID 51335257) has the molecular formula C17H18FNO4S and a molecular weight of 351.40 g/mol. Its IUPAC name is methyl 3-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]benzoate
PubChem CID51335257
Molecular FormulaC17H18FNO4S
Molecular Weight351.40 g/mol
Exact Mass351.09
IUPAC Namemethyl 3-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N(C)C(C)c2ccc(F)cc2)c1
InChIInChI=1S/C17H18FNO4S/c1-12(13-7-9-15(18)10-8-13)19(2)24(21,22)16-6-4-5-14(11-16)17(20)23-3/h4-12H,1-3H3
InChIKeyOEQGRUMXUZBZIT-UHFFFAOYSA-N
XLogP2.99
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[methyl-[(1S)-1-thiophen-2-ylethyl]sulfamoyl]benzoate
CID 31769683
N-[1-(4-fluorophenyl)ethyl]-N-methylbenzenesulfonamide
CID 47096598
methyl 3-[1-(1-benzofuran-2-yl)ethyl-methylsulfamoyl]benzoate
CID 134002955
(4-methoxycarbonylphenyl) 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 8961302
3-acetyl-N-methyl-N-(1-phenylethyl)benzenesulfonamide
CID 43021359
methyl 3-[2-hydroxypropyl(methyl)sulfamoyl]benzoate
CID 62334814
N-[1-(4-fluorophenyl)ethyl]-3,4-dimethoxy-N-methylbenzenesulfonamide
CID 51278432
(4-fluorophenyl) 3-(dimethylsulfamoyl)benzoate
CID 8764876
N-[1-(4-fluorophenyl)ethyl]-N-methyl-3-(propan-2-ylsulfamoyl)benzamide
CID 46691310
N-[1-(4-fluorophenyl)ethyl]-3-(2-methoxyethylsulfamoyl)-N-methylbenzamide
CID 134045496
methyl 3-[[(4-fluorophenyl)-thiophen-2-ylmethyl]sulfamoyl]benzoate
CID 42888408
N-[1-(4-fluorophenyl)ethyl]-2-methoxy-N-methylbenzenesulfonamide
CID 51278422

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]benzoate?
The IUPAC name of methyl 3-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]benzoate (CID 51335257) is methyl 3-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]benzoate.
What is the SMILES notation for methyl 3-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]benzoate?
The canonical SMILES for methyl 3-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]benzoate is COC(=O)c1cccc(S(=O)(=O)N(C)C(C)c2ccc(F)cc2)c1.
What is the InChIKey of methyl 3-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]benzoate?
The InChIKey is OEQGRUMXUZBZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4S/c1-12(13-7-9-15(18)10-8-13)19(2)24(21,22)16-6-4-5-14(11-16)17(20)23-3/h4-12H,1-3H3.
What are the key properties of methyl 3-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]benzoate?
methyl 3-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]benzoate has a molecular weight of 351.40 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]benzoate is sourced from PubChem (CID 51335257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).