N-(3-chloro-4-methylphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide

C24H23ClN2O4S — CID 24628688

IUPACN-(3-chloro-4-methylphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide
SMILESCOc1ccc(NC(=O)CSc2ccccc2C(=O)Nc2ccc(C)c(Cl)c2)cc1OC
InChIInChI=1S/C24H23ClN2O4S/c1-15-8-9-16(12-19(15)25)27-24(29)18-6-4-5-7-22(18)32-14-23(28)26-17-10-11-20(30-2)21(13-17)31-3/h4-13H,14H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyZNCQIWUPROKNOX-UHFFFAOYSA-N
MW470.98 g/mol
LogP5.65
Rot. Bonds8

About N-(3-chloro-4-methylphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide

N-(3-chloro-4-methylphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide (PubChem CID 24628688) has the molecular formula C24H23ClN2O4S and a molecular weight of 470.98 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide
PubChem CID24628688
Molecular FormulaC24H23ClN2O4S
Molecular Weight470.98 g/mol
Exact Mass470.11
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide
SMILESCOc1ccc(NC(=O)CSc2ccccc2C(=O)Nc2ccc(C)c(Cl)c2)cc1OC
InChIInChI=1S/C24H23ClN2O4S/c1-15-8-9-16(12-19(15)25)27-24(29)18-6-4-5-7-22(18)32-14-23(28)26-17-10-11-20(30-2)21(13-17)31-3/h4-13H,14H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyZNCQIWUPROKNOX-UHFFFAOYSA-N
XLogP5.65
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.98
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chlorophenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 26086320
N-(4-butylphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 24628497
2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 24628677
N-(3-chloro-4-methylphenyl)-2-ethylsulfanylbenzamide
CID 4631406
2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 24628673
N-(3,4-dimethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 43010479
N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 42448265
2-(2-aminophenyl)sulfanyl-N-(3-chloro-4-methylphenyl)acetamide
CID 6486794
N-(5-tert-butyl-2-hydroxyphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 24628595
N-(3,4-dimethoxyphenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 51246259
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 24648209
N-(3-chloro-4-methoxyphenyl)-2-naphthalen-1-ylsulfanylacetamide
CID 39922104

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide (CID 24628688) is N-(3-chloro-4-methylphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide is COc1ccc(NC(=O)CSc2ccccc2C(=O)Nc2ccc(C)c(Cl)c2)cc1OC.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide?
The InChIKey is ZNCQIWUPROKNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O4S/c1-15-8-9-16(12-19(15)25)27-24(29)18-6-4-5-7-22(18)32-14-23(28)26-17-10-11-20(30-2)21(13-17)31-3/h4-13H,14H2,1-3H3,(H,26,28)(H,27,29).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide?
N-(3-chloro-4-methylphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide has a molecular weight of 470.98 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide is sourced from PubChem (CID 24628688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).