N-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide

C24H23ClN2O4S — CID 18902740

About N-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide

N-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide (PubChem CID 18902740) has the molecular formula C24H23ClN2O4S and a molecular weight of 470.98 g/mol. Its IUPAC name is N-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
• PubChem CID: 18902740
• Molecular Formula: C24H23ClN2O4S
• Molecular Weight: 470.98 g/mol
• Exact Mass: 470.11
• IUPAC Name: N-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
• SMILES: COc1ccc(C(=O)Nc2cccc(SCC(=O)Nc3cccc(Cl)c3C)c2)cc1OC
• InChI: InChI=1S/C24H23ClN2O4S/c1-15-19(25)8-5-9-20(15)27-23(28)14-32-18-7-4-6-17(13-18)26-24(29)16-10-11-21(30-2)22(12-16)31-3/h4-13H,14H2,1-3H3,(H,26,29)(H,27,28)
• InChIKey: JEWKUILJZNSGGU-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.98
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide?

The IUPAC name of N-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide (CID 18902740) is N-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide.

What is the SMILES notation for N-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide?

The canonical SMILES for N-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2cccc(SCC(=O)Nc3cccc(Cl)c3C)c2)cc1OC.

What is the InChIKey of N-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide?

The InChIKey is JEWKUILJZNSGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O4S/c1-15-19(25)8-5-9-20(15)27-23(28)14-32-18-7-4-6-17(13-18)26-24(29)16-10-11-21(30-2)22(12-16)31-3/h4-13H,14H2,1-3H3,(H,26,29)(H,27,28).

What are the key properties of N-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide?

N-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide 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-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 18902740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).