(2-chlorophenyl) 2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

C21H16Cl2N2O3S — CID 3520901

IUPAC(2-chlorophenyl) 2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESCc1ccc(NC(=O)CSc2ncccc2C(=O)Oc2ccccc2Cl)cc1Cl
InChIInChI=1S/C21H16Cl2N2O3S/c1-13-8-9-14(11-17(13)23)25-19(26)12-29-20-15(5-4-10-24-20)21(27)28-18-7-3-2-6-16(18)22/h2-11H,12H2,1H3,(H,25,26)
InChIKeyCGFDEQURXCPQLD-UHFFFAOYSA-N
MW447.34 g/mol
LogP5.65
Rot. Bonds6

About (2-chlorophenyl) 2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

(2-chlorophenyl) 2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (PubChem CID 3520901) has the molecular formula C21H16Cl2N2O3S and a molecular weight of 447.34 g/mol. Its IUPAC name is (2-chlorophenyl) 2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name(2-chlorophenyl) 2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
PubChem CID3520901
Molecular FormulaC21H16Cl2N2O3S
Molecular Weight447.34 g/mol
Exact Mass446.03
IUPAC Name(2-chlorophenyl) 2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESCc1ccc(NC(=O)CSc2ncccc2C(=O)Oc2ccccc2Cl)cc1Cl
InChIInChI=1S/C21H16Cl2N2O3S/c1-13-8-9-14(11-17(13)23)25-19(26)12-29-20-15(5-4-10-24-20)21(27)28-18-7-3-2-6-16(18)22/h2-11H,12H2,1H3,(H,25,26)
InChIKeyCGFDEQURXCPQLD-UHFFFAOYSA-N
XLogP5.65
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.34
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2-chlorophenyl) 2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate 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-[(3-chloro-2-pyridinyl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 51319417
N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 42448265
2-[2-(2-chloroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 757778
2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 859319
N-(3-chloro-4-methylphenyl)-2-[[5-[(1S)-1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126178060
methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 42965935
ethyl 2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 4284635
N-(3-chloro-4-methylphenyl)-2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1157473
(2-methoxy-4-methoxycarbonylphenyl) 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 55340588
2-(2-aminophenyl)sulfanyl-N-(3-chloro-4-methylphenyl)acetamide
CID 6486794
N-(3-chloro-4-methylphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 24628688
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate
CID 18893739

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) 2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The IUPAC name of (2-chlorophenyl) 2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (CID 3520901) is (2-chlorophenyl) 2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for (2-chlorophenyl) 2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The canonical SMILES for (2-chlorophenyl) 2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is Cc1ccc(NC(=O)CSc2ncccc2C(=O)Oc2ccccc2Cl)cc1Cl.
What is the InChIKey of (2-chlorophenyl) 2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The InChIKey is CGFDEQURXCPQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O3S/c1-13-8-9-14(11-17(13)23)25-19(26)12-29-20-15(5-4-10-24-20)21(27)28-18-7-3-2-6-16(18)22/h2-11H,12H2,1H3,(H,25,26).
What are the key properties of (2-chlorophenyl) 2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
(2-chlorophenyl) 2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate has a molecular weight of 447.34 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) 2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 3520901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).