2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide

C20H23ClN2O3S — CID 2978975

IUPAC2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSCC(=O)Nc2ccc(C(C)C)cc2)cc1Cl
InChIInChI=1S/C20H23ClN2O3S/c1-13(2)14-4-6-15(7-5-14)22-19(24)11-27-12-20(25)23-16-8-9-18(26-3)17(21)10-16/h4-10,13H,11-12H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyCGNADHZXAYACQH-UHFFFAOYSA-N
MW406.94 g/mol
LogP4.78
Rot. Bonds8

About 2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide

2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 2978975) has the molecular formula C20H23ClN2O3S and a molecular weight of 406.94 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
PubChem CID2978975
Molecular FormulaC20H23ClN2O3S
Molecular Weight406.94 g/mol
Exact Mass406.11
IUPAC Name2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSCC(=O)Nc2ccc(C(C)C)cc2)cc1Cl
InChIInChI=1S/C20H23ClN2O3S/c1-13(2)14-4-6-15(7-5-14)22-19(24)11-27-12-20(25)23-16-8-9-18(26-3)17(21)10-16/h4-10,13H,11-12H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyCGNADHZXAYACQH-UHFFFAOYSA-N
XLogP4.78
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.94
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-2-(2-hydroxyethylsulfanyl)acetamide
CID 2959650
N-(3-chloro-4-methoxyphenyl)-3-(4-propan-2-ylanilino)propanamide
CID 109036911
2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 7746783
N-(3-chloro-4-methoxyphenyl)-4-propan-2-ylbenzamide
CID 1406499
N-(3-chloro-4-methoxyphenyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpropanamide
CID 4062255
N-(3-chloro-4-methoxyphenyl)-2-(4-hydroxyphenyl)sulfanylacetamide
CID 51891778
N-(3-chloro-4-methoxyphenyl)-2-(2-methylpropylamino)acetamide
CID 108993256
N-(3-chloro-4-methoxyphenyl)-2-(4-fluorophenyl)sulfanylacetamide
CID 972558
N-(3-chloro-4-methoxyphenyl)-2-naphthalen-1-ylsulfanylacetamide
CID 39922104
2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 105353137
N,N'-bis(3-chloro-4-methoxyphenyl)hexanediamide
CID 4945268
2-(2-hydroxyethylsulfanyl)-N-(4-propan-2-ylphenyl)acetamide
CID 43392397

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide (CID 2978975) is 2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide is COc1ccc(NC(=O)CSCC(=O)Nc2ccc(C(C)C)cc2)cc1Cl.
What is the InChIKey of 2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is CGNADHZXAYACQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3S/c1-13(2)14-4-6-15(7-5-14)22-19(24)11-27-12-20(25)23-16-8-9-18(26-3)17(21)10-16/h4-10,13H,11-12H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of 2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide?
2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 406.94 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 2978975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).