butyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoate

C19H20FNO3S — CID 7228837

IUPACbutyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CSc2ccc(F)cc2)cc1
InChIInChI=1S/C19H20FNO3S/c1-2-3-12-24-19(23)14-4-8-16(9-5-14)21-18(22)13-25-17-10-6-15(20)7-11-17/h4-11H,2-3,12-13H2,1H3,(H,21,22)
InChIKeyOOTWBPJCIDEFKO-UHFFFAOYSA-N
MW361.44 g/mol
LogP4.51
Rot. Bonds8

About butyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoate

butyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoate (PubChem CID 7228837) has the molecular formula C19H20FNO3S and a molecular weight of 361.44 g/mol. Its IUPAC name is butyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoate
PubChem CID7228837
Molecular FormulaC19H20FNO3S
Molecular Weight361.44 g/mol
Exact Mass361.11
IUPAC Namebutyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CSc2ccc(F)cc2)cc1
InChIInChI=1S/C19H20FNO3S/c1-2-3-12-24-19(23)14-4-8-16(9-5-14)21-18(22)13-25-17-10-6-15(20)7-11-17/h4-11H,2-3,12-13H2,1H3,(H,21,22)
InChIKeyOOTWBPJCIDEFKO-UHFFFAOYSA-N
XLogP4.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoate
CID 99955524
butyl 4-[[2-[4-(3,3-dimethylbutanoylamino)phenyl]sulfanylacetyl]amino]benzoate
CID 23094983
butyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 11624073
propyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2289705
butyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 3514032
butyl 4-[3-(4-chlorophenyl)sulfanylpropanoylamino]benzoate
CID 7927019
N-(4-acetylphenyl)-2-(4-fluorophenyl)sulfanylacetamide
CID 2194131
butyl 4-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 2627274
butyl 4-[[4-[2-(4-fluorophenyl)-2-oxoethoxy]-4-oxobutanoyl]amino]benzoate
CID 4219345
N-(4-fluorophenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 2824699
ethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2302545
butyl 4-[[2-(propylamino)acetyl]amino]benzoate
CID 60648371

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoate (CID 7228837) is butyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CSc2ccc(F)cc2)cc1.
What is the InChIKey of butyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoate?
The InChIKey is OOTWBPJCIDEFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO3S/c1-2-3-12-24-19(23)14-4-8-16(9-5-14)21-18(22)13-25-17-10-6-15(20)7-11-17/h4-11H,2-3,12-13H2,1H3,(H,21,22).
What are the key properties of butyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoate?
butyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoate has a molecular weight of 361.44 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 7228837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).