2,4-dichloro-N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide

C28H21Cl3N2O2S — CID 18902308

About 2,4-dichloro-N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide

2,4-dichloro-N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (PubChem CID 18902308) has the molecular formula C28H21Cl3N2O2S and a molecular weight of 555.91 g/mol. Its IUPAC name is 2,4-dichloro-N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
• PubChem CID: 18902308
• Molecular Formula: C28H21Cl3N2O2S
• Molecular Weight: 555.91 g/mol
• Exact Mass: 554.04
• IUPAC Name: 2,4-dichloro-N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
• SMILES: Cc1c(Cl)cccc1NC(=O)C(Sc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)c1ccccc1
• InChI: InChI=1S/C28H21Cl3N2O2S/c1-17-23(30)11-6-12-25(17)33-28(35)26(18-7-3-2-4-8-18)36-21-10-5-9-20(16-21)32-27(34)22-14-13-19(29)15-24(22)31/h2-16,26H,1H3,(H,32,34)(H,33,35)
• InChIKey: GEKFHVBNYPJKPS-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.91
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?

The IUPAC name of 2,4-dichloro-N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (CID 18902308) is 2,4-dichloro-N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.

What is the SMILES notation for 2,4-dichloro-N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?

The canonical SMILES for 2,4-dichloro-N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is Cc1c(Cl)cccc1NC(=O)C(Sc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)c1ccccc1.

What is the InChIKey of 2,4-dichloro-N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?

The InChIKey is GEKFHVBNYPJKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl3N2O2S/c1-17-23(30)11-6-12-25(17)33-28(35)26(18-7-3-2-4-8-18)36-21-10-5-9-20(16-21)32-27(34)22-14-13-19(29)15-24(22)31/h2-16,26H,1H3,(H,32,34)(H,33,35).

What are the key properties of 2,4-dichloro-N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?

2,4-dichloro-N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide has a molecular weight of 555.91 g/mol, XLogP of 8.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18902308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).