ethyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]benzoate

C16H16FNO4S — CID 100694632

IUPACethyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]benzoate
SMILESCCOC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(C)c2)c1
InChIInChI=1S/C16H16FNO4S/c1-3-22-16(19)12-5-4-6-13(10-12)18-23(20,21)14-7-8-15(17)11(2)9-14/h4-10,18H,3H2,1-2H3
InChIKeySGKUMUADDYFOIV-UHFFFAOYSA-N
MW337.37 g/mol
LogP3.11
Rot. Bonds5

About ethyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]benzoate

ethyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]benzoate (PubChem CID 100694632) has the molecular formula C16H16FNO4S and a molecular weight of 337.37 g/mol. Its IUPAC name is ethyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]benzoate
PubChem CID100694632
Molecular FormulaC16H16FNO4S
Molecular Weight337.37 g/mol
Exact Mass337.08
IUPAC Nameethyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]benzoate
SMILESCCOC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(C)c2)c1
InChIInChI=1S/C16H16FNO4S/c1-3-22-16(19)12-5-4-6-13(10-12)18-23(20,21)14-7-8-15(17)11(2)9-14/h4-10,18H,3H2,1-2H3
InChIKeySGKUMUADDYFOIV-UHFFFAOYSA-N
XLogP3.11
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 28633152
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ethyl 3-[(4-cyanophenyl)sulfonylamino]benzoate
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ethyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]benzoate
CID 19683974
sodium N-(3-ethoxycarbonylphenyl)sulfamate
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CID 142738796
ethyl 4-[(3-ethoxycarbonylphenyl)sulfamoyl]-1-methylpyrrole-2-carboxylate
CID 6623746
ethyl 3-[(4-fluoro-3-methylphenyl)methylamino]benzoate
CID 62121438
ethyl 3-[[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonylamino]benzoate
CID 100539948
4-[3-[(4-ethoxycarbonylphenyl)sulfonylamino]phenyl]-4-oxobutanoic acid
CID 71859116
ethyl 3-[[2-(trifluoromethyl)phenyl]sulfonylamino]benzoate
CID 5088845

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]benzoate?
The IUPAC name of ethyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]benzoate (CID 100694632) is ethyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for ethyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]benzoate?
The canonical SMILES for ethyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]benzoate is CCOC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(C)c2)c1.
What is the InChIKey of ethyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]benzoate?
The InChIKey is SGKUMUADDYFOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO4S/c1-3-22-16(19)12-5-4-6-13(10-12)18-23(20,21)14-7-8-15(17)11(2)9-14/h4-10,18H,3H2,1-2H3.
What are the key properties of ethyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]benzoate?
ethyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]benzoate has a molecular weight of 337.37 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 100694632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).