[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate

C21H25FN2O6S — CID 55373203

IUPAC[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate
SMILESCOc1ccc(CN(C)C(=O)COC(=O)c2cccc(S(=O)(=O)NC(C)C)c2)cc1F
InChIInChI=1S/C21H25FN2O6S/c1-14(2)23-31(27,28)17-7-5-6-16(11-17)21(26)30-13-20(25)24(3)12-15-8-9-19(29-4)18(22)10-15/h5-11,14,23H,12-13H2,1-4H3
InChIKeyWUQQLBYQFZXDLI-UHFFFAOYSA-N
MW452.50 g/mol
LogP2.34
Rot. Bonds9

About [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate

[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate (PubChem CID 55373203) has the molecular formula C21H25FN2O6S and a molecular weight of 452.50 g/mol. Its IUPAC name is [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate
PubChem CID55373203
Molecular FormulaC21H25FN2O6S
Molecular Weight452.50 g/mol
Exact Mass452.14
IUPAC Name[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate
SMILESCOc1ccc(CN(C)C(=O)COC(=O)c2cccc(S(=O)(=O)NC(C)C)c2)cc1F
InChIInChI=1S/C21H25FN2O6S/c1-14(2)23-31(27,28)17-7-5-6-16(11-17)21(26)30-13-20(25)24(3)12-15-8-9-19(29-4)18(22)10-15/h5-11,14,23H,12-13H2,1-4H3
InChIKeyWUQQLBYQFZXDLI-UHFFFAOYSA-N
XLogP2.34
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 55374050
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(methylsulfinylmethyl)benzoate
CID 55562019
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 55373143
N-[(3-fluoro-4-methoxyphenyl)methyl]-3-[(2-fluorophenyl)sulfamoyl]-N-methylbenzamide
CID 17438125
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 18193562
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 55373466
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(propan-2-ylsulfamoyl)benzamide
CID 26826237
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 18193667
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 31327536
(3-fluoro-4-methoxyphenyl)methyl 3-methylsulfonylbenzoate
CID 18082239
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 82128248
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 55372315

Frequently Asked Questions

What is the IUPAC name of [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate?
The IUPAC name of [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate (CID 55373203) is [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate.
What is the SMILES notation for [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate?
The canonical SMILES for [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate is COc1ccc(CN(C)C(=O)COC(=O)c2cccc(S(=O)(=O)NC(C)C)c2)cc1F.
What is the InChIKey of [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate?
The InChIKey is WUQQLBYQFZXDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O6S/c1-14(2)23-31(27,28)17-7-5-6-16(11-17)21(26)30-13-20(25)24(3)12-15-8-9-19(29-4)18(22)10-15/h5-11,14,23H,12-13H2,1-4H3.
What are the key properties of [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate?
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate has a molecular weight of 452.50 g/mol, XLogP of 2.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate is sourced from PubChem (CID 55373203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).