[2-(butylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate

C20H22ClNO3S — CID 2416355

IUPAC[2-(butylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
SMILESCCCCNC(=O)COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H22ClNO3S/c1-2-3-12-22-19(23)13-25-20(24)16-6-4-15(5-7-16)14-26-18-10-8-17(21)9-11-18/h4-11H,2-3,12-14H2,1H3,(H,22,23)
InChIKeyUVNPKKFELMJLHQ-UHFFFAOYSA-N
MW391.92 g/mol
LogP4.71
Rot. Bonds9

About [2-(butylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate

[2-(butylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate (PubChem CID 2416355) has the molecular formula C20H22ClNO3S and a molecular weight of 391.92 g/mol. Its IUPAC name is [2-(butylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Name[2-(butylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
PubChem CID2416355
Molecular FormulaC20H22ClNO3S
Molecular Weight391.92 g/mol
Exact Mass391.10
IUPAC Name[2-(butylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
SMILESCCCCNC(=O)COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H22ClNO3S/c1-2-3-12-22-19(23)13-25-20(24)16-6-4-15(5-7-16)14-26-18-10-8-17(21)9-11-18/h4-11H,2-3,12-14H2,1H3,(H,22,23)
InChIKeyUVNPKKFELMJLHQ-UHFFFAOYSA-N
XLogP4.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.92
LogP ≤ 54.71
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

[2-(3-methylbutylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 7841095
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 8815875
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 2469053
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 7841089
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 4854090
[2-(2-methoxyethylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 7790646
[2-(butylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 40550481
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 8815839
[2-(butylamino)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 2645186
[2-oxo-2-(2-phenylethylamino)ethyl] 4-chlorobenzoate
CID 2714989
[2-[benzyl(methyl)amino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 2119073
[2-oxo-2-(3-sulfamoylanilino)ethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 42120073

Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
The IUPAC name of [2-(butylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate (CID 2416355) is [2-(butylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate.
What is the SMILES notation for [2-(butylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
The canonical SMILES for [2-(butylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate is CCCCNC(=O)COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1.
What is the InChIKey of [2-(butylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
The InChIKey is UVNPKKFELMJLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO3S/c1-2-3-12-22-19(23)13-25-20(24)16-6-4-15(5-7-16)14-26-18-10-8-17(21)9-11-18/h4-11H,2-3,12-14H2,1H3,(H,22,23).
What are the key properties of [2-(butylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
[2-(butylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate has a molecular weight of 391.92 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate is sourced from PubChem (CID 2416355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).