N-(2-chloro-4-methylphenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide

C20H22ClN3O5S2 — CID 74532715

About N-(2-chloro-4-methylphenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide

N-(2-chloro-4-methylphenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide (PubChem CID 74532715) has the molecular formula C20H22ClN3O5S2 and a molecular weight of 484.00 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-chloro-4-methylphenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide
• PubChem CID: 74532715
• Molecular Formula: C20H22ClN3O5S2
• Molecular Weight: 484.00 g/mol
• Exact Mass: 483.07
• IUPAC Name: N-(2-chloro-4-methylphenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide
• SMILES: COc1ccc(S(=O)(=O)C2CNC(SCC(=O)Nc3ccc(C)cc3Cl)NC2=O)cc1
• InChI: InChI=1S/C20H22ClN3O5S2/c1-12-3-8-16(15(21)9-12)23-18(25)11-30-20-22-10-17(19(26)24-20)31(27,28)14-6-4-13(29-2)5-7-14/h3-9,17,20,22H,10-11H2,1-2H3,(H,23,25)(H,24,26)
• InChIKey: CCYIFYGIBSELQI-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.00
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(2-chloro-4-methylphenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide (CID 74532715) is N-(2-chloro-4-methylphenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(2-chloro-4-methylphenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-(2-chloro-4-methylphenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide is COc1ccc(S(=O)(=O)C2CNC(SCC(=O)Nc3ccc(C)cc3Cl)NC2=O)cc1.

What is the InChIKey of N-(2-chloro-4-methylphenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide?

The InChIKey is CCYIFYGIBSELQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O5S2/c1-12-3-8-16(15(21)9-12)23-18(25)11-30-20-22-10-17(19(26)24-20)31(27,28)14-6-4-13(29-2)5-7-14/h3-9,17,20,22H,10-11H2,1-2H3,(H,23,25)(H,24,26).

What are the key properties of N-(2-chloro-4-methylphenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide?

N-(2-chloro-4-methylphenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide has a molecular weight of 484.00 g/mol, XLogP of 2.17, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-4-methylphenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 74532715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).