N-[1-(3,4-dichlorophenyl)ethyl]-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide

C24H22Cl2N2O3S — CID 42998506

IUPACN-[1-(3,4-dichlorophenyl)ethyl]-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide
SMILESCOc1cccc(NC(=O)CSc2ccccc2C(=O)NC(C)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C24H22Cl2N2O3S/c1-15(16-10-11-20(25)21(26)12-16)27-24(30)19-8-3-4-9-22(19)32-14-23(29)28-17-6-5-7-18(13-17)31-2/h3-13,15H,14H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyLWRNUFWDXWAICD-UHFFFAOYSA-N
MW489.42 g/mol
LogP6.22
Rot. Bonds8

About N-[1-(3,4-dichlorophenyl)ethyl]-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide

N-[1-(3,4-dichlorophenyl)ethyl]-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide (PubChem CID 42998506) has the molecular formula C24H22Cl2N2O3S and a molecular weight of 489.42 g/mol. Its IUPAC name is N-[1-(3,4-dichlorophenyl)ethyl]-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide.

Molecular Properties

Compound NameN-[1-(3,4-dichlorophenyl)ethyl]-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide
PubChem CID42998506
Molecular FormulaC24H22Cl2N2O3S
Molecular Weight489.42 g/mol
Exact Mass488.07
IUPAC NameN-[1-(3,4-dichlorophenyl)ethyl]-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide
SMILESCOc1cccc(NC(=O)CSc2ccccc2C(=O)NC(C)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C24H22Cl2N2O3S/c1-15(16-10-11-20(25)21(26)12-16)27-24(30)19-8-3-4-9-22(19)32-14-23(29)28-17-6-5-7-18(13-17)31-2/h3-13,15H,14H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyLWRNUFWDXWAICD-UHFFFAOYSA-N
XLogP6.22
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.42
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-chloro-4-fluorophenyl)-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 29175162
N-[1-(1-adamantyl)ethyl]-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 112789572
2,4-dichloro-N-[1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 5155130
4-chloro-N-[(1S)-1-[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 1305542
N-(2,4-dimethylphenyl)-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 26915197
2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 29358100
(1-amino-1-oxopropan-2-yl) 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate
CID 42898886
N-[1-(3-chlorophenyl)ethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 55334838
2,4-dichloro-N-[1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 21379490
2-(2-bromophenyl)sulfanyl-N-(3-methoxyphenyl)acetamide
CID 92513721
2-(2-acetamidophenyl)sulfanyl-N-(3-methoxyphenyl)acetamide
CID 126181557
N-[1-(3-methoxyphenyl)propan-2-yl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 86941756

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dichlorophenyl)ethyl]-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide?
The IUPAC name of N-[1-(3,4-dichlorophenyl)ethyl]-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide (CID 42998506) is N-[1-(3,4-dichlorophenyl)ethyl]-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide.
What is the SMILES notation for N-[1-(3,4-dichlorophenyl)ethyl]-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide?
The canonical SMILES for N-[1-(3,4-dichlorophenyl)ethyl]-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide is COc1cccc(NC(=O)CSc2ccccc2C(=O)NC(C)c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of N-[1-(3,4-dichlorophenyl)ethyl]-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide?
The InChIKey is LWRNUFWDXWAICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N2O3S/c1-15(16-10-11-20(25)21(26)12-16)27-24(30)19-8-3-4-9-22(19)32-14-23(29)28-17-6-5-7-18(13-17)31-2/h3-13,15H,14H2,1-2H3,(H,27,30)(H,28,29).
What are the key properties of N-[1-(3,4-dichlorophenyl)ethyl]-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide?
N-[1-(3,4-dichlorophenyl)ethyl]-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide has a molecular weight of 489.42 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dichlorophenyl)ethyl]-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide is sourced from PubChem (CID 42998506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).