2,2-bis(benzenesulfonyl)-N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]ethanimidamide

C22H26N4O4S3 — CID 54134478

About 2,2-bis(benzenesulfonyl)-N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]ethanimidamide

2,2-bis(benzenesulfonyl)-N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]ethanimidamide (PubChem CID 54134478) has the molecular formula C22H26N4O4S3 and a molecular weight of 506.68 g/mol. Its IUPAC name is 2,2-bis(benzenesulfonyl)-N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]ethanimidamide.

Molecular Properties

• Compound Name: 2,2-bis(benzenesulfonyl)-N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]ethanimidamide
• PubChem CID: 54134478
• Molecular Formula: C22H26N4O4S3
• Molecular Weight: 506.68 g/mol
• Exact Mass: 506.11
• IUPAC Name: 2,2-bis(benzenesulfonyl)-N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]ethanimidamide
• SMILES: C/N=C(\NCCSCc1nc[nH]c1C)C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C22H26N4O4S3/c1-17-20(26-16-25-17)15-31-14-13-24-21(23-2)22(32(27,28)18-9-5-3-6-10-18)33(29,30)19-11-7-4-8-12-19/h3-12,16,22H,13-15H2,1-2H3,(H,23,24)(H,25,26)
• InChIKey: NWRXIXLJTMLVJT-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 121.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.68
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(benzenesulfonyl)-N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]ethanimidamide?

The IUPAC name of 2,2-bis(benzenesulfonyl)-N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]ethanimidamide (CID 54134478) is 2,2-bis(benzenesulfonyl)-N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]ethanimidamide.

What is the SMILES notation for 2,2-bis(benzenesulfonyl)-N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]ethanimidamide?

The canonical SMILES for 2,2-bis(benzenesulfonyl)-N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]ethanimidamide is C/N=C(\NCCSCc1nc[nH]c1C)C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.

What is the InChIKey of 2,2-bis(benzenesulfonyl)-N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]ethanimidamide?

The InChIKey is NWRXIXLJTMLVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S3/c1-17-20(26-16-25-17)15-31-14-13-24-21(23-2)22(32(27,28)18-9-5-3-6-10-18)33(29,30)19-11-7-4-8-12-19/h3-12,16,22H,13-15H2,1-2H3,(H,23,24)(H,25,26).

What are the key properties of 2,2-bis(benzenesulfonyl)-N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]ethanimidamide?

2,2-bis(benzenesulfonyl)-N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]ethanimidamide has a molecular weight of 506.68 g/mol, XLogP of 2.84, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-bis(benzenesulfonyl)-N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]ethanimidamide is sourced from PubChem (CID 54134478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).