N-[4-[[4-[4-[(6,7-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)methoxy]phenyl]phenyl]sulfamoyl]phenyl]acetamide

C31H30N2O6S — CID 54017704

About N-[4-[[4-[4-[(6,7-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)methoxy]phenyl]phenyl]sulfamoyl]phenyl]acetamide

N-[4-[[4-[4-[(6,7-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)methoxy]phenyl]phenyl]sulfamoyl]phenyl]acetamide (PubChem CID 54017704) has the molecular formula C31H30N2O6S and a molecular weight of 558.66 g/mol. Its IUPAC name is N-[4-[[4-[4-[(6,7-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)methoxy]phenyl]phenyl]sulfamoyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[4-[4-[(6,7-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)methoxy]phenyl]phenyl]sulfamoyl]phenyl]acetamide
• PubChem CID: 54017704
• Molecular Formula: C31H30N2O6S
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.18
• IUPAC Name: N-[4-[[4-[4-[(6,7-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)methoxy]phenyl]phenyl]sulfamoyl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(OCC4CCCc5cc(O)c(O)cc54)cc3)cc2)cc1
• InChI: InChI=1S/C31H30N2O6S/c1-20(34)32-25-11-15-28(16-12-25)40(37,38)33-26-9-5-21(6-10-26)22-7-13-27(14-8-22)39-19-24-4-2-3-23-17-30(35)31(36)18-29(23)24/h5-18,24,33,35-36H,2-4,19H2,1H3,(H,32,34)
• InChIKey: KWSZIDULZFHKFZ-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 124.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[4-[(6,7-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)methoxy]phenyl]phenyl]sulfamoyl]phenyl]acetamide?

The IUPAC name of N-[4-[[4-[4-[(6,7-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)methoxy]phenyl]phenyl]sulfamoyl]phenyl]acetamide (CID 54017704) is N-[4-[[4-[4-[(6,7-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)methoxy]phenyl]phenyl]sulfamoyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[[4-[4-[(6,7-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)methoxy]phenyl]phenyl]sulfamoyl]phenyl]acetamide?

The canonical SMILES for N-[4-[[4-[4-[(6,7-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)methoxy]phenyl]phenyl]sulfamoyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(OCC4CCCc5cc(O)c(O)cc54)cc3)cc2)cc1.

What is the InChIKey of N-[4-[[4-[4-[(6,7-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)methoxy]phenyl]phenyl]sulfamoyl]phenyl]acetamide?

The InChIKey is KWSZIDULZFHKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O6S/c1-20(34)32-25-11-15-28(16-12-25)40(37,38)33-26-9-5-21(6-10-26)22-7-13-27(14-8-22)39-19-24-4-2-3-23-17-30(35)31(36)18-29(23)24/h5-18,24,33,35-36H,2-4,19H2,1H3,(H,32,34).

What are the key properties of N-[4-[[4-[4-[(6,7-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)methoxy]phenyl]phenyl]sulfamoyl]phenyl]acetamide?

N-[4-[[4-[4-[(6,7-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)methoxy]phenyl]phenyl]sulfamoyl]phenyl]acetamide has a molecular weight of 558.66 g/mol, XLogP of 6.02, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[4-[(6,7-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)methoxy]phenyl]phenyl]sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 54017704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).