5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide;3,8,9-trihydroxybenzo[c]chromen-6-one

C36H36ClN3O10S — CID 91754689

About 5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide;3,8,9-trihydroxybenzo[c]chromen-6-one

5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide;3,8,9-trihydroxybenzo[c]chromen-6-one (PubChem CID 91754689) has the molecular formula C36H36ClN3O10S and a molecular weight of 738.22 g/mol. Its IUPAC name is 5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide;3,8,9-trihydroxybenzo[c]chromen-6-one.

Molecular Properties

• Compound Name: 5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide;3,8,9-trihydroxybenzo[c]chromen-6-one
• PubChem CID: 91754689
• Molecular Formula: C36H36ClN3O10S
• Molecular Weight: 738.22 g/mol
• Exact Mass: 737.18
• IUPAC Name: 5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide;3,8,9-trihydroxybenzo[c]chromen-6-one
• SMILES: COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1.O=c1oc2cc(O)ccc2c2cc(O)c(O)cc12
• InChI: InChI=1S/C23H28ClN3O5S.C13H8O5/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18;14-6-1-2-7-8-4-10(15)11(16)5-9(8)13(17)18-12(7)3-6/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29);1-5,14-16H
• InChIKey: DJSVYUCMEYCHIZ-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 204.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.22
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide;3,8,9-trihydroxybenzo[c]chromen-6-one?

The IUPAC name of 5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide;3,8,9-trihydroxybenzo[c]chromen-6-one (CID 91754689) is 5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide;3,8,9-trihydroxybenzo[c]chromen-6-one.

What is the SMILES notation for 5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide;3,8,9-trihydroxybenzo[c]chromen-6-one?

The canonical SMILES for 5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide;3,8,9-trihydroxybenzo[c]chromen-6-one is COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1.O=c1oc2cc(O)ccc2c2cc(O)c(O)cc12.

What is the InChIKey of 5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide;3,8,9-trihydroxybenzo[c]chromen-6-one?

The InChIKey is DJSVYUCMEYCHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O5S.C13H8O5/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18;14-6-1-2-7-8-4-10(15)11(16)5-9(8)13(17)18-12(7)3-6/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29);1-5,14-16H.

What are the key properties of 5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide;3,8,9-trihydroxybenzo[c]chromen-6-one?

5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide;3,8,9-trihydroxybenzo[c]chromen-6-one has a molecular weight of 738.22 g/mol, XLogP of 5.70, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide;3,8,9-trihydroxybenzo[c]chromen-6-one is sourced from PubChem (CID 91754689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).