ethyl 4-[3-(4-fluorophenyl)sulfanylpropanoylamino]benzoate

C18H18FNO3S — CID 7546488

IUPACethyl 4-[3-(4-fluorophenyl)sulfanylpropanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCSc2ccc(F)cc2)cc1
InChIInChI=1S/C18H18FNO3S/c1-2-23-18(22)13-3-7-15(8-4-13)20-17(21)11-12-24-16-9-5-14(19)6-10-16/h3-10H,2,11-12H2,1H3,(H,20,21)
InChIKeyXLNBXSYDFQHDDT-UHFFFAOYSA-N
MW347.41 g/mol
LogP4.12
Rot. Bonds7

About ethyl 4-[3-(4-fluorophenyl)sulfanylpropanoylamino]benzoate

ethyl 4-[3-(4-fluorophenyl)sulfanylpropanoylamino]benzoate (PubChem CID 7546488) has the molecular formula C18H18FNO3S and a molecular weight of 347.41 g/mol. Its IUPAC name is ethyl 4-[3-(4-fluorophenyl)sulfanylpropanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(4-fluorophenyl)sulfanylpropanoylamino]benzoate
PubChem CID7546488
Molecular FormulaC18H18FNO3S
Molecular Weight347.41 g/mol
Exact Mass347.10
IUPAC Nameethyl 4-[3-(4-fluorophenyl)sulfanylpropanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCSc2ccc(F)cc2)cc1
InChIInChI=1S/C18H18FNO3S/c1-2-23-18(22)13-3-7-15(8-4-13)20-17(21)11-12-24-16-9-5-14(19)6-10-16/h3-10H,2,11-12H2,1H3,(H,20,21)
InChIKeyXLNBXSYDFQHDDT-UHFFFAOYSA-N
XLogP4.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-(benzoylamino)benzoate
CID 12914
Ethyl 4-(3-oxoisothiazol-2(3H)-yl)benzoate
CID 4381769
Methyl 4-[(3-methylbenzoyl)amino]benzoate
CID 759219
4-Phenylacetylamino-benzoic acid methyl ester
CID 669121
Ethyl 4-[(2-methylbenzoyl)amino]benzoate
CID 689910
Butyl 4-acetamidobenzoate
CID 2298826
Ethyl 4-({[(2-fluorophenyl)carbonyl]carbamothioyl}amino)benzoate
CID 881603
Methyl 3-{[(benzylsulfanyl)acetyl]amino}benzoate
CID 685912
Ethyl 4-[(thiophen-2-ylacetyl)amino]benzoate
CID 779619
4-(Propylsulfonyl)benzyl 4-(acetylamino)benzoate
CID 1300264
2-Phenylethyl 4-acetamidobenzoate
CID 2449194
1-Ethyl 4-[[2-[(2-carboxyethyl)thio]acetyl]amino]benzoate
CID 2492710

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-fluorophenyl)sulfanylpropanoylamino]benzoate?
The IUPAC name of ethyl 4-[3-(4-fluorophenyl)sulfanylpropanoylamino]benzoate (CID 7546488) is ethyl 4-[3-(4-fluorophenyl)sulfanylpropanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-(4-fluorophenyl)sulfanylpropanoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-(4-fluorophenyl)sulfanylpropanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCSc2ccc(F)cc2)cc1.
What is the InChIKey of ethyl 4-[3-(4-fluorophenyl)sulfanylpropanoylamino]benzoate?
The InChIKey is XLNBXSYDFQHDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3S/c1-2-23-18(22)13-3-7-15(8-4-13)20-17(21)11-12-24-16-9-5-14(19)6-10-16/h3-10H,2,11-12H2,1H3,(H,20,21).
What are the key properties of ethyl 4-[3-(4-fluorophenyl)sulfanylpropanoylamino]benzoate?
ethyl 4-[3-(4-fluorophenyl)sulfanylpropanoylamino]benzoate has a molecular weight of 347.41 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-fluorophenyl)sulfanylpropanoylamino]benzoate is sourced from PubChem (CID 7546488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).