[2-(3-cyanoanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate

C19H17ClN2O3S — CID 7191792

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
SMILESN#Cc1cccc(NC(=O)COC(=O)CCCSc2ccc(Cl)cc2)c1
InChIInChI=1S/C19H17ClN2O3S/c20-15-6-8-17(9-7-15)26-10-2-5-19(24)25-13-18(23)22-16-4-1-3-14(11-16)12-21/h1,3-4,6-9,11H,2,5,10,13H2,(H,22,23)
InChIKeyPHVQFZZSPIRNHP-UHFFFAOYSA-N
MW388.88 g/mol
LogP4.27
Rot. Bonds8

About [2-(3-cyanoanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate

[2-(3-cyanoanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate (PubChem CID 7191792) has the molecular formula C19H17ClN2O3S and a molecular weight of 388.88 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
PubChem CID7191792
Molecular FormulaC19H17ClN2O3S
Molecular Weight388.88 g/mol
Exact Mass388.06
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
SMILESN#Cc1cccc(NC(=O)COC(=O)CCCSc2ccc(Cl)cc2)c1
InChIInChI=1S/C19H17ClN2O3S/c20-15-6-8-17(9-7-15)26-10-2-5-19(24)25-13-18(23)22-16-4-1-3-14(11-16)12-21/h1,3-4,6-9,11H,2,5,10,13H2,(H,22,23)
InChIKeyPHVQFZZSPIRNHP-UHFFFAOYSA-N
XLogP4.27
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 54.27
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

[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8856128
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 18271373
[2-(3-methoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191781
[2-(3-cyanoanilino)-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 2453296
[2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840800
2-(4-chlorophenyl)sulfanyl-N-(3-cyanophenyl)acetamide
CID 734703
3-(3-chlorophenyl)sulfanyl-N-(3-cyanophenyl)propanamide
CID 62647174
[2-(3-cyanoanilino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
CID 8526637
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191782
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 4057883
[2-(3-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133370
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 16533688

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate (CID 7191792) is [2-(3-cyanoanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate is N#Cc1cccc(NC(=O)COC(=O)CCCSc2ccc(Cl)cc2)c1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate?
The InChIKey is PHVQFZZSPIRNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3S/c20-15-6-8-17(9-7-15)26-10-2-5-19(24)25-13-18(23)22-16-4-1-3-14(11-16)12-21/h1,3-4,6-9,11H,2,5,10,13H2,(H,22,23).
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate?
[2-(3-cyanoanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate has a molecular weight of 388.88 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate is sourced from PubChem (CID 7191792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).