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

C20H23NO4S — CID 99955524

IUPACbutyl 4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CSc2ccc(OC)cc2)cc1
InChIInChI=1S/C20H23NO4S/c1-3-4-13-25-20(23)15-5-7-16(8-6-15)21-19(22)14-26-18-11-9-17(24-2)10-12-18/h5-12H,3-4,13-14H2,1-2H3,(H,21,22)
InChIKeyXMLXEBZMJNPCJZ-UHFFFAOYSA-N
MW373.47 g/mol
LogP4.38
Rot. Bonds9

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

butyl 4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoate (PubChem CID 99955524) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is butyl 4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoate
PubChem CID99955524
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Namebutyl 4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CSc2ccc(OC)cc2)cc1
InChIInChI=1S/C20H23NO4S/c1-3-4-13-25-20(23)15-5-7-16(8-6-15)21-19(22)14-26-18-11-9-17(24-2)10-12-18/h5-12H,3-4,13-14H2,1-2H3,(H,21,22)
InChIKeyXMLXEBZMJNPCJZ-UHFFFAOYSA-N
XLogP4.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoate
CID 7228837
butyl 4-[[2-[4-(3,3-dimethylbutanoylamino)phenyl]sulfanylacetyl]amino]benzoate
CID 23094983
ethyl 4-[[2-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 23095935
butyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 3514032
butyl 4-[[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 18903375
4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoic acid
CID 47094711
propyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2289705
butyl 4-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 2627274
2-(4-aminophenyl)sulfanyl-N-(4-methoxyphenyl)acetamide
CID 3846730
butyl 4-[3-(4-chlorophenyl)sulfanylpropanoylamino]benzoate
CID 7927019
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
butyl 4-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 55518313

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoate (CID 99955524) is butyl 4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CSc2ccc(OC)cc2)cc1.
What is the InChIKey of butyl 4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoate?
The InChIKey is XMLXEBZMJNPCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-3-4-13-25-20(23)15-5-7-16(8-6-15)21-19(22)14-26-18-11-9-17(24-2)10-12-18/h5-12H,3-4,13-14H2,1-2H3,(H,21,22).
What are the key properties of butyl 4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoate?
butyl 4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoate has a molecular weight of 373.47 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 99955524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).