3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-N-[2-(4-sulfamoylphenyl)ethyl]-1,3-thiazinane-6-carboxamide

C27H28N4O5S2 — CID 5165231

About 3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-N-[2-(4-sulfamoylphenyl)ethyl]-1,3-thiazinane-6-carboxamide

3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-N-[2-(4-sulfamoylphenyl)ethyl]-1,3-thiazinane-6-carboxamide (PubChem CID 5165231) has the molecular formula C27H28N4O5S2 and a molecular weight of 552.68 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-N-[2-(4-sulfamoylphenyl)ethyl]-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-N-[2-(4-sulfamoylphenyl)ethyl]-1,3-thiazinane-6-carboxamide
• PubChem CID: 5165231
• Molecular Formula: C27H28N4O5S2
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.15
• IUPAC Name: 3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-N-[2-(4-sulfamoylphenyl)ethyl]-1,3-thiazinane-6-carboxamide
• SMILES: COc1ccc(CN2C(=O)CC(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)S/C2=N\c2ccccc2)cc1
• InChI: InChI=1S/C27H28N4O5S2/c1-36-22-11-7-20(8-12-22)18-31-25(32)17-24(37-27(31)30-21-5-3-2-4-6-21)26(33)29-16-15-19-9-13-23(14-10-19)38(28,34)35/h2-14,24H,15-18H2,1H3,(H,29,33)(H2,28,34,35)/b30-27-
• InChIKey: HENCWJSXNNMZNK-IKPAITLHSA-N
• XLogP: 3.22
• TPSA: 131.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-N-[2-(4-sulfamoylphenyl)ethyl]-1,3-thiazinane-6-carboxamide?

The IUPAC name of 3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-N-[2-(4-sulfamoylphenyl)ethyl]-1,3-thiazinane-6-carboxamide (CID 5165231) is 3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-N-[2-(4-sulfamoylphenyl)ethyl]-1,3-thiazinane-6-carboxamide.

What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-N-[2-(4-sulfamoylphenyl)ethyl]-1,3-thiazinane-6-carboxamide?

The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-N-[2-(4-sulfamoylphenyl)ethyl]-1,3-thiazinane-6-carboxamide is COc1ccc(CN2C(=O)CC(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)S/C2=N\c2ccccc2)cc1.

What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-N-[2-(4-sulfamoylphenyl)ethyl]-1,3-thiazinane-6-carboxamide?

The InChIKey is HENCWJSXNNMZNK-IKPAITLHSA-N. The full InChI is InChI=1S/C27H28N4O5S2/c1-36-22-11-7-20(8-12-22)18-31-25(32)17-24(37-27(31)30-21-5-3-2-4-6-21)26(33)29-16-15-19-9-13-23(14-10-19)38(28,34)35/h2-14,24H,15-18H2,1H3,(H,29,33)(H2,28,34,35)/b30-27-.

What are the key properties of 3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-N-[2-(4-sulfamoylphenyl)ethyl]-1,3-thiazinane-6-carboxamide?

3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-N-[2-(4-sulfamoylphenyl)ethyl]-1,3-thiazinane-6-carboxamide has a molecular weight of 552.68 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-N-[2-(4-sulfamoylphenyl)ethyl]-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 5165231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).