[2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate

C19H21ClN2O3S — CID 7821142

IUPAC[2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate
SMILESC[C@H](Sc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C19H21ClN2O3S/c1-13(26-17-10-4-14(20)5-11-17)19(24)25-12-18(23)21-15-6-8-16(9-7-15)22(2)3/h4-11,13H,12H2,1-3H3,(H,21,23)/t13-/m0/s1
InChIKeyHNWFHEYVRQGPKX-ZDUSSCGKSA-N
MW392.91 g/mol
LogP4.07
Rot. Bonds7

About [2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate

[2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate (PubChem CID 7821142) has the molecular formula C19H21ClN2O3S and a molecular weight of 392.91 g/mol. Its IUPAC name is [2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate
PubChem CID7821142
Molecular FormulaC19H21ClN2O3S
Molecular Weight392.91 g/mol
Exact Mass392.10
IUPAC Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate
SMILESC[C@H](Sc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C19H21ClN2O3S/c1-13(26-17-10-4-14(20)5-11-17)19(24)25-12-18(23)21-15-6-8-16(9-7-15)22(2)3/h4-11,13H,12H2,1-3H3,(H,21,23)/t13-/m0/s1
InChIKeyHNWFHEYVRQGPKX-ZDUSSCGKSA-N
XLogP4.07
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze [2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate 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-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821284
[2-(4-acetylanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821261
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 2448249
[2-(2-methylanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821134
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate
CID 8867019
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821141
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 2389590
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969377
(2R)-2-(4-acetamidophenyl)sulfanyl-N-[4-(dimethylamino)phenyl]propanamide
CID 2093262
[2-(4-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806738
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821289
(2S)-N-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 1255894

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate?
The IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate (CID 7821142) is [2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate is C[C@H](Sc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc(N(C)C)cc1.
What is the InChIKey of [2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate?
The InChIKey is HNWFHEYVRQGPKX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21ClN2O3S/c1-13(26-17-10-4-14(20)5-11-17)19(24)25-12-18(23)21-15-6-8-16(9-7-15)22(2)3/h4-11,13H,12H2,1-3H3,(H,21,23)/t13-/m0/s1.
What are the key properties of [2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate?
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate has a molecular weight of 392.91 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 7821142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).