5-chloro-N-[2-[4-[[N-cyclohexyl-C-(nitromethyl)carbonimidoyl]sulfamoyl]phenyl]ethyl]-2-methoxybenzamide

C24H29ClN4O6S — CID 90846686

About 5-chloro-N-[2-[4-[[N-cyclohexyl-C-(nitromethyl)carbonimidoyl]sulfamoyl]phenyl]ethyl]-2-methoxybenzamide

5-chloro-N-[2-[4-[[N-cyclohexyl-C-(nitromethyl)carbonimidoyl]sulfamoyl]phenyl]ethyl]-2-methoxybenzamide (PubChem CID 90846686) has the molecular formula C24H29ClN4O6S and a molecular weight of 537.04 g/mol. Its IUPAC name is 5-chloro-N-[2-[4-[[N-cyclohexyl-C-(nitromethyl)carbonimidoyl]sulfamoyl]phenyl]ethyl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: 5-chloro-N-[2-[4-[[N-cyclohexyl-C-(nitromethyl)carbonimidoyl]sulfamoyl]phenyl]ethyl]-2-methoxybenzamide
• PubChem CID: 90846686
• Molecular Formula: C24H29ClN4O6S
• Molecular Weight: 537.04 g/mol
• Exact Mass: 536.15
• IUPAC Name: 5-chloro-N-[2-[4-[[N-cyclohexyl-C-(nitromethyl)carbonimidoyl]sulfamoyl]phenyl]ethyl]-2-methoxybenzamide
• SMILES: COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)N/C(C[N+](=O)[O-])=N\C2CCCCC2)cc1
• InChI: InChI=1S/C24H29ClN4O6S/c1-35-22-12-9-18(25)15-21(22)24(30)26-14-13-17-7-10-20(11-8-17)36(33,34)28-23(16-29(31)32)27-19-5-3-2-4-6-19/h7-12,15,19H,2-6,13-14,16H2,1H3,(H,26,30)(H,27,28)
• InChIKey: HKOBAMIIYUWEGX-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 140.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.04
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[4-[[N-cyclohexyl-C-(nitromethyl)carbonimidoyl]sulfamoyl]phenyl]ethyl]-2-methoxybenzamide?

The IUPAC name of 5-chloro-N-[2-[4-[[N-cyclohexyl-C-(nitromethyl)carbonimidoyl]sulfamoyl]phenyl]ethyl]-2-methoxybenzamide (CID 90846686) is 5-chloro-N-[2-[4-[[N-cyclohexyl-C-(nitromethyl)carbonimidoyl]sulfamoyl]phenyl]ethyl]-2-methoxybenzamide.

What is the SMILES notation for 5-chloro-N-[2-[4-[[N-cyclohexyl-C-(nitromethyl)carbonimidoyl]sulfamoyl]phenyl]ethyl]-2-methoxybenzamide?

The canonical SMILES for 5-chloro-N-[2-[4-[[N-cyclohexyl-C-(nitromethyl)carbonimidoyl]sulfamoyl]phenyl]ethyl]-2-methoxybenzamide is COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)N/C(C[N+](=O)[O-])=N\C2CCCCC2)cc1.

What is the InChIKey of 5-chloro-N-[2-[4-[[N-cyclohexyl-C-(nitromethyl)carbonimidoyl]sulfamoyl]phenyl]ethyl]-2-methoxybenzamide?

The InChIKey is HKOBAMIIYUWEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O6S/c1-35-22-12-9-18(25)15-21(22)24(30)26-14-13-17-7-10-20(11-8-17)36(33,34)28-23(16-29(31)32)27-19-5-3-2-4-6-19/h7-12,15,19H,2-6,13-14,16H2,1H3,(H,26,30)(H,27,28).

What are the key properties of 5-chloro-N-[2-[4-[[N-cyclohexyl-C-(nitromethyl)carbonimidoyl]sulfamoyl]phenyl]ethyl]-2-methoxybenzamide?

5-chloro-N-[2-[4-[[N-cyclohexyl-C-(nitromethyl)carbonimidoyl]sulfamoyl]phenyl]ethyl]-2-methoxybenzamide has a molecular weight of 537.04 g/mol, XLogP of 3.61, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[2-[4-[[N-cyclohexyl-C-(nitromethyl)carbonimidoyl]sulfamoyl]phenyl]ethyl]-2-methoxybenzamide is sourced from PubChem (CID 90846686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).