methyl 3-[[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetyl]sulfamoylmethyl]benzoate

C23H28FNO5S — CID 164820756

IUPACmethyl 3-[[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetyl]sulfamoylmethyl]benzoate
SMILESCOC(=O)c1cccc(CS(=O)(=O)NC(=O)Cc2c(C(C)C)cc(F)cc2C(C)C)c1
InChIInChI=1S/C23H28FNO5S/c1-14(2)19-10-18(24)11-20(15(3)4)21(19)12-22(26)25-31(28,29)13-16-7-6-8-17(9-16)23(27)30-5/h6-11,14-15H,12-13H2,1-5H3,(H,25,26)
InChIKeyXSOIWTQXLKPGHV-UHFFFAOYSA-N
MW449.54 g/mol
LogP4.05
Rot. Bonds8

About methyl 3-[[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetyl]sulfamoylmethyl]benzoate

methyl 3-[[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetyl]sulfamoylmethyl]benzoate (PubChem CID 164820756) has the molecular formula C23H28FNO5S and a molecular weight of 449.54 g/mol. Its IUPAC name is methyl 3-[[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetyl]sulfamoylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetyl]sulfamoylmethyl]benzoate
PubChem CID164820756
Molecular FormulaC23H28FNO5S
Molecular Weight449.54 g/mol
Exact Mass449.17
IUPAC Namemethyl 3-[[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetyl]sulfamoylmethyl]benzoate
SMILESCOC(=O)c1cccc(CS(=O)(=O)NC(=O)Cc2c(C(C)C)cc(F)cc2C(C)C)c1
InChIInChI=1S/C23H28FNO5S/c1-14(2)19-10-18(24)11-20(15(3)4)21(19)12-22(26)25-31(28,29)13-16-7-6-8-17(9-16)23(27)30-5/h6-11,14-15H,12-13H2,1-5H3,(H,25,26)
InChIKeyXSOIWTQXLKPGHV-UHFFFAOYSA-N
XLogP4.05
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetyl]sulfamoylmethyl]benzoate with MolForge

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Related Compounds

(2R)-3-hydroxy-2-[(3-methoxycarbonylphenyl)methylsulfonylamino]propanoic acid
CID 80755909
methyl 3-[(2-hydroxy-3-methylbutyl)sulfamoylmethyl]benzoate
CID 115754965
methyl 3-(tert-butylsulfamoylmethyl)benzoate
CID 62065364
methyl 3-[[2-amino-2-(4-propan-2-ylphenyl)ethyl]sulfamoylmethyl]benzoate
CID 119976076
sodium (3-methoxycarbonylphenyl)methanesulfonate
CID 112705013
methyl 3-(2-piperazin-1-ylethylsulfamoylmethyl)benzoate
CID 119966716
methyl 3-(3-aminopropylsulfamoylmethyl)benzoate
CID 43605718
methyl 3-[(2-amino-2-oxoethoxy)sulfamoylmethyl]benzoate
CID 115992108
methyl 3-(1-hydroxypentan-3-ylsulfamoylmethyl)benzoate
CID 115755172
2-[(3-methoxycarbonylphenyl)methylsulfonyl-methylamino]acetic acid
CID 43362298
methyl 3-[(5-nitro-2-propan-2-ylphenyl)methyl]benzoate
CID 25216358
methyl 3-(3-azabicyclo[3.1.0]hexan-6-ylsulfamoylmethyl)benzoate
CID 43597483

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetyl]sulfamoylmethyl]benzoate?
The IUPAC name of methyl 3-[[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetyl]sulfamoylmethyl]benzoate (CID 164820756) is methyl 3-[[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetyl]sulfamoylmethyl]benzoate.
What is the SMILES notation for methyl 3-[[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetyl]sulfamoylmethyl]benzoate?
The canonical SMILES for methyl 3-[[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetyl]sulfamoylmethyl]benzoate is COC(=O)c1cccc(CS(=O)(=O)NC(=O)Cc2c(C(C)C)cc(F)cc2C(C)C)c1.
What is the InChIKey of methyl 3-[[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetyl]sulfamoylmethyl]benzoate?
The InChIKey is XSOIWTQXLKPGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO5S/c1-14(2)19-10-18(24)11-20(15(3)4)21(19)12-22(26)25-31(28,29)13-16-7-6-8-17(9-16)23(27)30-5/h6-11,14-15H,12-13H2,1-5H3,(H,25,26).
What are the key properties of methyl 3-[[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetyl]sulfamoylmethyl]benzoate?
methyl 3-[[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetyl]sulfamoylmethyl]benzoate has a molecular weight of 449.54 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetyl]sulfamoylmethyl]benzoate is sourced from PubChem (CID 164820756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).