[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate

C20H22ClNO3S — CID 7191782

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
SMILESCc1cccc(C)c1NC(=O)COC(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C20H22ClNO3S/c1-14-5-3-6-15(2)20(14)22-18(23)13-25-19(24)7-4-12-26-17-10-8-16(21)9-11-17/h3,5-6,8-11H,4,7,12-13H2,1-2H3,(H,22,23)
InChIKeyPGAWBTHRKNIHCD-UHFFFAOYSA-N
MW391.92 g/mol
LogP5.01
Rot. Bonds8

About [2-(2,6-dimethylanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate

[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate (PubChem CID 7191782) has the molecular formula C20H22ClNO3S and a molecular weight of 391.92 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
PubChem CID7191782
Molecular FormulaC20H22ClNO3S
Molecular Weight391.92 g/mol
Exact Mass391.10
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
SMILESCc1cccc(C)c1NC(=O)COC(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C20H22ClNO3S/c1-14-5-3-6-15(2)20(14)22-18(23)13-25-19(24)7-4-12-26-17-10-8-16(21)9-11-17/h3,5-6,8-11H,4,7,12-13H2,1-2H3,(H,22,23)
InChIKeyPGAWBTHRKNIHCD-UHFFFAOYSA-N
XLogP5.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.92
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(2,6-dimethylanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840960
[2-(2,6-difluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 9139663
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191756
[2-(3-methoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191781
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 46788978
[2-(4-acetylanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191807
[2-(3-cyanoanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191792
[2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840800
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 4845389
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8855932
[2-(2-ethylanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840983
N-(2,6-dimethylphenyl)-3-(4-methylphenyl)sulfanylpropanamide
CID 23861664

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate (CID 7191782) is [2-(2,6-dimethylanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate is Cc1cccc(C)c1NC(=O)COC(=O)CCCSc1ccc(Cl)cc1.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate?
The InChIKey is PGAWBTHRKNIHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO3S/c1-14-5-3-6-15(2)20(14)22-18(23)13-25-19(24)7-4-12-26-17-10-8-16(21)9-11-17/h3,5-6,8-11H,4,7,12-13H2,1-2H3,(H,22,23).
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate?
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate has a molecular weight of 391.92 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate is sourced from PubChem (CID 7191782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).