ethyl 3-[[2-fluoro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoate

C22H19FN2O5S — CID 142738796

IUPACethyl 3-[[2-fluoro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoate
SMILESCCOC(=O)c1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3)ccc2F)c1
InChIInChI=1S/C22H19FN2O5S/c1-2-30-22(27)16-7-6-10-18(13-16)25-31(28,29)20-14-15(11-12-19(20)23)21(26)24-17-8-4-3-5-9-17/h3-14,25H,2H2,1H3,(H,24,26)
InChIKeyAMEJZCQUSBTLMK-UHFFFAOYSA-N
MW442.47 g/mol
LogP4.06
Rot. Bonds7

About ethyl 3-[[2-fluoro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoate

ethyl 3-[[2-fluoro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoate (PubChem CID 142738796) has the molecular formula C22H19FN2O5S and a molecular weight of 442.47 g/mol. Its IUPAC name is ethyl 3-[[2-fluoro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-fluoro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoate
PubChem CID142738796
Molecular FormulaC22H19FN2O5S
Molecular Weight442.47 g/mol
Exact Mass442.10
IUPAC Nameethyl 3-[[2-fluoro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoate
SMILESCCOC(=O)c1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3)ccc2F)c1
InChIInChI=1S/C22H19FN2O5S/c1-2-30-22(27)16-7-6-10-18(13-16)25-31(28,29)20-14-15(11-12-19(20)23)21(26)24-17-8-4-3-5-9-17/h3-14,25H,2H2,1H3,(H,24,26)
InChIKeyAMEJZCQUSBTLMK-UHFFFAOYSA-N
XLogP4.06
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]benzoate
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ethyl 3-[[2-(trifluoromethyl)phenyl]sulfonylamino]benzoate
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ethyl 4-[[3-[(3-methoxyphenyl)sulfonylamino]benzoyl]amino]benzoate
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ethyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]benzoate
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ethyl 3-[(4-tert-butylbenzoyl)amino]benzoate
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ethyl 3-(phenylsulfamoyl)benzoate
CID 100552593
ethyl 3-[(1-ethyl-5-methylpyrazol-4-yl)sulfonylamino]benzoate
CID 6465250
N-(4-ethylphenyl)-4-methyl-3-(phenylsulfamoyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-fluoro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoate?
The IUPAC name of ethyl 3-[[2-fluoro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoate (CID 142738796) is ethyl 3-[[2-fluoro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoate.
What is the SMILES notation for ethyl 3-[[2-fluoro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoate?
The canonical SMILES for ethyl 3-[[2-fluoro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoate is CCOC(=O)c1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3)ccc2F)c1.
What is the InChIKey of ethyl 3-[[2-fluoro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoate?
The InChIKey is AMEJZCQUSBTLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O5S/c1-2-30-22(27)16-7-6-10-18(13-16)25-31(28,29)20-14-15(11-12-19(20)23)21(26)24-17-8-4-3-5-9-17/h3-14,25H,2H2,1H3,(H,24,26).
What are the key properties of ethyl 3-[[2-fluoro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoate?
ethyl 3-[[2-fluoro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoate has a molecular weight of 442.47 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-fluoro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoate is sourced from PubChem (CID 142738796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).