2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide

C22H24Cl2N4O4S — CID 85465577

About 2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide

2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide (PubChem CID 85465577) has the molecular formula C22H24Cl2N4O4S and a molecular weight of 511.43 g/mol. Its IUPAC name is 2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide
• PubChem CID: 85465577
• Molecular Formula: C22H24Cl2N4O4S
• Molecular Weight: 511.43 g/mol
• Exact Mass: 510.09
• IUPAC Name: 2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide
• SMILES: COc1cccc(CNC(=O)CC2CC(=O)NC(SCC(=O)Nc3ccc(Cl)c(Cl)c3)N2)c1
• InChI: InChI=1S/C22H24Cl2N4O4S/c1-32-16-4-2-3-13(7-16)11-25-19(29)9-15-10-20(30)28-22(27-15)33-12-21(31)26-14-5-6-17(23)18(24)8-14/h2-8,15,22,27H,9-12H2,1H3,(H,25,29)(H,26,31)(H,28,30)
• InChIKey: XJJIAYHFMQOGSP-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 108.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.43
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide?

The IUPAC name of 2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide (CID 85465577) is 2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide.

What is the SMILES notation for 2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide?

The canonical SMILES for 2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide is COc1cccc(CNC(=O)CC2CC(=O)NC(SCC(=O)Nc3ccc(Cl)c(Cl)c3)N2)c1.

What is the InChIKey of 2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide?

The InChIKey is XJJIAYHFMQOGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N4O4S/c1-32-16-4-2-3-13(7-16)11-25-19(29)9-15-10-20(30)28-22(27-15)33-12-21(31)26-14-5-6-17(23)18(24)8-14/h2-8,15,22,27H,9-12H2,1H3,(H,25,29)(H,26,31)(H,28,30).

What are the key properties of 2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide?

2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide has a molecular weight of 511.43 g/mol, XLogP of 3.14, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 85465577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).