ethyl 4-[[2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetyl]amino]benzoate

C22H25N3O7S2 — CID 75551069

About ethyl 4-[[2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetyl]amino]benzoate

ethyl 4-[[2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 75551069) has the molecular formula C22H25N3O7S2 and a molecular weight of 507.59 g/mol. Its IUPAC name is ethyl 4-[[2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetyl]amino]benzoate
• PubChem CID: 75551069
• Molecular Formula: C22H25N3O7S2
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.11
• IUPAC Name: ethyl 4-[[2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)CSC2NCC(S(=O)(=O)c3ccc(OC)cc3)C(=O)N2)cc1
• InChI: InChI=1S/C22H25N3O7S2/c1-3-32-21(28)14-4-6-15(7-5-14)24-19(26)13-33-22-23-12-18(20(27)25-22)34(29,30)17-10-8-16(31-2)9-11-17/h4-11,18,22-23H,3,12-13H2,1-2H3,(H,24,26)(H,25,27)
• InChIKey: HYDAJESCFJFXCN-UHFFFAOYSA-N
• XLogP: 1.39
• TPSA: 139.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetyl]amino]benzoate (CID 75551069) is ethyl 4-[[2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSC2NCC(S(=O)(=O)c3ccc(OC)cc3)C(=O)N2)cc1.

What is the InChIKey of ethyl 4-[[2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetyl]amino]benzoate?

The InChIKey is HYDAJESCFJFXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O7S2/c1-3-32-21(28)14-4-6-15(7-5-14)24-19(26)13-33-22-23-12-18(20(27)25-22)34(29,30)17-10-8-16(31-2)9-11-17/h4-11,18,22-23H,3,12-13H2,1-2H3,(H,24,26)(H,25,27).

What are the key properties of ethyl 4-[[2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetyl]amino]benzoate?

ethyl 4-[[2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 507.59 g/mol, XLogP of 1.39, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 75551069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).