methyl 3-[[3-(tert-butylcarbamoyl)phenyl]sulfonylamino]benzoate

C19H22N2O5S — CID 99966232

IUPACmethyl 3-[[3-(tert-butylcarbamoyl)phenyl]sulfonylamino]benzoate
SMILESCOC(=O)c1cccc(NS(=O)(=O)c2cccc(C(=O)NC(C)(C)C)c2)c1
InChIInChI=1S/C19H22N2O5S/c1-19(2,3)20-17(22)13-7-6-10-16(12-13)27(24,25)21-15-9-5-8-14(11-15)18(23)26-4/h5-12,21H,1-4H3,(H,20,22)
InChIKeyRZFVGAJNDOQJBQ-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.80
Rot. Bonds5

About methyl 3-[[3-(tert-butylcarbamoyl)phenyl]sulfonylamino]benzoate

methyl 3-[[3-(tert-butylcarbamoyl)phenyl]sulfonylamino]benzoate (PubChem CID 99966232) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is methyl 3-[[3-(tert-butylcarbamoyl)phenyl]sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(tert-butylcarbamoyl)phenyl]sulfonylamino]benzoate
PubChem CID99966232
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Namemethyl 3-[[3-(tert-butylcarbamoyl)phenyl]sulfonylamino]benzoate
SMILESCOC(=O)c1cccc(NS(=O)(=O)c2cccc(C(=O)NC(C)(C)C)c2)c1
InChIInChI=1S/C19H22N2O5S/c1-19(2,3)20-17(22)13-7-6-10-16(12-13)27(24,25)21-15-9-5-8-14(11-15)18(23)26-4/h5-12,21H,1-4H3,(H,20,22)
InChIKeyRZFVGAJNDOQJBQ-UHFFFAOYSA-N
XLogP2.80
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 51210790
N-tert-butyl-3-[(3-chloro-4-fluorophenyl)sulfamoyl]benzamide
CID 109065192
methyl 3-[[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylamino]benzoate
CID 47946892
methyl 3-[(4-iodophenyl)sulfonylamino]benzoate
CID 43423389
methyl 3-[(4-aminophenyl)sulfamoyl]benzoate
CID 21060733
methyl 3-[(3,5-dimethoxyphenyl)sulfamoyl]benzoate
CID 31700234
3-[(3-carboxylatophenyl)sulfonylamino]benzoate
CID 4517286
methyl 3-bromo-5-[[3-(phenylsulfamoyl)benzoyl]amino]benzoate
CID 142738628
N-tert-butyl-3-(tribromomethylsulfonyl)benzamide
CID 164778887
sodium methyl 3-[(3-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate
CID 21124986
3-[(3-methoxyphenyl)sulfamoyl]-N-propan-2-ylbenzamide
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methyl 2-[[3-(phenylsulfamoyl)benzoyl]amino]acetate
CID 163355301

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(tert-butylcarbamoyl)phenyl]sulfonylamino]benzoate?
The IUPAC name of methyl 3-[[3-(tert-butylcarbamoyl)phenyl]sulfonylamino]benzoate (CID 99966232) is methyl 3-[[3-(tert-butylcarbamoyl)phenyl]sulfonylamino]benzoate.
What is the SMILES notation for methyl 3-[[3-(tert-butylcarbamoyl)phenyl]sulfonylamino]benzoate?
The canonical SMILES for methyl 3-[[3-(tert-butylcarbamoyl)phenyl]sulfonylamino]benzoate is COC(=O)c1cccc(NS(=O)(=O)c2cccc(C(=O)NC(C)(C)C)c2)c1.
What is the InChIKey of methyl 3-[[3-(tert-butylcarbamoyl)phenyl]sulfonylamino]benzoate?
The InChIKey is RZFVGAJNDOQJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-19(2,3)20-17(22)13-7-6-10-16(12-13)27(24,25)21-15-9-5-8-14(11-15)18(23)26-4/h5-12,21H,1-4H3,(H,20,22).
What are the key properties of methyl 3-[[3-(tert-butylcarbamoyl)phenyl]sulfonylamino]benzoate?
methyl 3-[[3-(tert-butylcarbamoyl)phenyl]sulfonylamino]benzoate has a molecular weight of 390.46 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(tert-butylcarbamoyl)phenyl]sulfonylamino]benzoate is sourced from PubChem (CID 99966232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).