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

C19H16Cl2N2O3S — CID 18271373

IUPAC[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
SMILESN#Cc1ccc(NC(=O)COC(=O)CCCSc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C19H16Cl2N2O3S/c20-14-4-7-16(8-5-14)27-9-1-2-19(25)26-12-18(24)23-15-6-3-13(11-22)17(21)10-15/h3-8,10H,1-2,9,12H2,(H,23,24)
InChIKeyFUDZUXKLXJREIA-UHFFFAOYSA-N
MW423.32 g/mol
LogP4.92
Rot. Bonds8

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

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate (PubChem CID 18271373) has the molecular formula C19H16Cl2N2O3S and a molecular weight of 423.32 g/mol. Its IUPAC name is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate.

Molecular Properties

Compound Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
PubChem CID18271373
Molecular FormulaC19H16Cl2N2O3S
Molecular Weight423.32 g/mol
Exact Mass422.03
IUPAC Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
SMILESN#Cc1ccc(NC(=O)COC(=O)CCCSc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C19H16Cl2N2O3S/c20-14-4-7-16(8-5-14)27-9-1-2-19(25)26-12-18(24)23-15-6-3-13(11-22)17(21)10-15/h3-8,10H,1-2,9,12H2,(H,23,24)
InChIKeyFUDZUXKLXJREIA-UHFFFAOYSA-N
XLogP4.92
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.32
LogP ≤ 54.92
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] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191792
[2-(4-acetylanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191807
[2-(3-methoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191781
2-(2-aminoethoxy)-N-(3-chloro-4-cyanophenyl)acetamide
CID 79463983
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7967515
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 8014507
[2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840800
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(2-ethoxyphenoxy)propanoate
CID 7856589
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227700
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782364
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191782
2-(4-bromophenyl)sulfanyl-N-(3-chloro-4-cyanophenyl)acetamide
CID 16527847

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate?
The IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate (CID 18271373) is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate.
What is the SMILES notation for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate?
The canonical SMILES for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate is N#Cc1ccc(NC(=O)COC(=O)CCCSc2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate?
The InChIKey is FUDZUXKLXJREIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O3S/c20-14-4-7-16(8-5-14)27-9-1-2-19(25)26-12-18(24)23-15-6-3-13(11-22)17(21)10-15/h3-8,10H,1-2,9,12H2,(H,23,24).
What are the key properties of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate?
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate has a molecular weight of 423.32 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate is sourced from PubChem (CID 18271373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).