2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide

C22H27ClN2O4S — CID 40903482

IUPAC2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide
SMILESCCOc1ccc(CCNC(=O)CSCC(=O)Nc2ccc(Cl)cc2)cc1OCC
InChIInChI=1S/C22H27ClN2O4S/c1-3-28-19-10-5-16(13-20(19)29-4-2)11-12-24-21(26)14-30-15-22(27)25-18-8-6-17(23)7-9-18/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyCMHWUDQFAJGDEK-UHFFFAOYSA-N
MW450.99 g/mol
LogP4.17
Rot. Bonds12

About 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide

2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide (PubChem CID 40903482) has the molecular formula C22H27ClN2O4S and a molecular weight of 450.99 g/mol. Its IUPAC name is 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide
PubChem CID40903482
Molecular FormulaC22H27ClN2O4S
Molecular Weight450.99 g/mol
Exact Mass450.14
IUPAC Name2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide
SMILESCCOc1ccc(CCNC(=O)CSCC(=O)Nc2ccc(Cl)cc2)cc1OCC
InChIInChI=1S/C22H27ClN2O4S/c1-3-28-19-10-5-16(13-20(19)29-4-2)11-12-24-21(26)14-30-15-22(27)25-18-8-6-17(23)7-9-18/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyCMHWUDQFAJGDEK-UHFFFAOYSA-N
XLogP4.17
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.99
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide 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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylacetamide
CID 40824439
3-(4-chlorophenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]propanamide
CID 16574764
1-[2-(4-chlorophenyl)ethyl]-3-[2-(3,4-diethoxyphenyl)ethyl]urea
CID 108891954
N-[2-(3,4-diethoxyphenyl)ethyl]-2-methylsulfanylacetamide
CID 112763526
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 3440656
2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 9241198
tert-butyl N-[2-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylethyl]carbamate
CID 84557364
N-[2-(3-chlorophenyl)ethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 39731212
2-(3-chlorophenoxy)-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide
CID 7818885
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561758
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-(4-fluorophenyl)oxamide
CID 108512624
2-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetyl]amino]-N-propylacetamide
CID 9163333

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide (CID 40903482) is 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide is CCOc1ccc(CCNC(=O)CSCC(=O)Nc2ccc(Cl)cc2)cc1OCC.
What is the InChIKey of 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide?
The InChIKey is CMHWUDQFAJGDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4S/c1-3-28-19-10-5-16(13-20(19)29-4-2)11-12-24-21(26)14-30-15-22(27)25-18-8-6-17(23)7-9-18/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide?
2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide has a molecular weight of 450.99 g/mol, XLogP of 4.17, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 40903482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).