methyl 3-[[3-(dimethylcarbamoylsulfanyl)phenyl]sulfamoyl]-4-fluorobenzoate

C17H17FN2O5S2 — CID 56508103

IUPACmethyl 3-[[3-(dimethylcarbamoylsulfanyl)phenyl]sulfamoyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(S(=O)(=O)Nc2cccc(SC(=O)N(C)C)c2)c1
InChIInChI=1S/C17H17FN2O5S2/c1-20(2)17(22)26-13-6-4-5-12(10-13)19-27(23,24)15-9-11(16(21)25-3)7-8-14(15)18/h4-10,19H,1-3H3
InChIKeyHHJOBZUCILCEBO-UHFFFAOYSA-N
MW412.46 g/mol
LogP3.19
Rot. Bonds5

About methyl 3-[[3-(dimethylcarbamoylsulfanyl)phenyl]sulfamoyl]-4-fluorobenzoate

methyl 3-[[3-(dimethylcarbamoylsulfanyl)phenyl]sulfamoyl]-4-fluorobenzoate (PubChem CID 56508103) has the molecular formula C17H17FN2O5S2 and a molecular weight of 412.46 g/mol. Its IUPAC name is methyl 3-[[3-(dimethylcarbamoylsulfanyl)phenyl]sulfamoyl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(dimethylcarbamoylsulfanyl)phenyl]sulfamoyl]-4-fluorobenzoate
PubChem CID56508103
Molecular FormulaC17H17FN2O5S2
Molecular Weight412.46 g/mol
Exact Mass412.06
IUPAC Namemethyl 3-[[3-(dimethylcarbamoylsulfanyl)phenyl]sulfamoyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(S(=O)(=O)Nc2cccc(SC(=O)N(C)C)c2)c1
InChIInChI=1S/C17H17FN2O5S2/c1-20(2)17(22)26-13-6-4-5-12(10-13)19-27(23,24)15-9-11(16(21)25-3)7-8-14(15)18/h4-10,19H,1-3H3
InChIKeyHHJOBZUCILCEBO-UHFFFAOYSA-N
XLogP3.19
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(3,4-dimethoxyphenyl)sulfamoyl]-4-fluorobenzoate
CID 47946553
2-[3-[[3-(dimethylcarbamoylsulfanyl)phenyl]sulfamoyl]-2,6-dimethylphenoxy]acetic acid
CID 56508487
methyl 3-[(2,5-dichlorophenyl)sulfamoyl]-4-fluorobenzoate
CID 95036267
S-[3-[[3-chloro-4-(difluoromethoxy)phenyl]sulfonylamino]phenyl] N,N-dimethylcarbamothioate
CID 56506575
methyl 4-[[3-(dimethylcarbamoyl)phenyl]sulfamoyl]benzoate
CID 24629326
ethyl 3-[[2-fluoro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoate
CID 142738796
methyl 3-chloro-4-[(3-methylphenyl)sulfamoyl]benzoate
CID 60621327
4-methyl-3-[(3-methylsulfanylphenyl)sulfamoyl]benzoic acid
CID 25335355
methyl 3-[(4-iodophenyl)sulfonylamino]benzoate
CID 43423389
4-[(2-fluorophenyl)sulfonylamino]-N,N-dimethylbenzamide
CID 24580823
dimethyl 2-[(3,4-dimethylphenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 26952290
methyl 2-[(3,4-difluorophenyl)sulfamoyl]benzoate
CID 8500923

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(dimethylcarbamoylsulfanyl)phenyl]sulfamoyl]-4-fluorobenzoate?
The IUPAC name of methyl 3-[[3-(dimethylcarbamoylsulfanyl)phenyl]sulfamoyl]-4-fluorobenzoate (CID 56508103) is methyl 3-[[3-(dimethylcarbamoylsulfanyl)phenyl]sulfamoyl]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[[3-(dimethylcarbamoylsulfanyl)phenyl]sulfamoyl]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[[3-(dimethylcarbamoylsulfanyl)phenyl]sulfamoyl]-4-fluorobenzoate is COC(=O)c1ccc(F)c(S(=O)(=O)Nc2cccc(SC(=O)N(C)C)c2)c1.
What is the InChIKey of methyl 3-[[3-(dimethylcarbamoylsulfanyl)phenyl]sulfamoyl]-4-fluorobenzoate?
The InChIKey is HHJOBZUCILCEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O5S2/c1-20(2)17(22)26-13-6-4-5-12(10-13)19-27(23,24)15-9-11(16(21)25-3)7-8-14(15)18/h4-10,19H,1-3H3.
What are the key properties of methyl 3-[[3-(dimethylcarbamoylsulfanyl)phenyl]sulfamoyl]-4-fluorobenzoate?
methyl 3-[[3-(dimethylcarbamoylsulfanyl)phenyl]sulfamoyl]-4-fluorobenzoate has a molecular weight of 412.46 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(dimethylcarbamoylsulfanyl)phenyl]sulfamoyl]-4-fluorobenzoate is sourced from PubChem (CID 56508103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).