N-[4-(acetylsulfamoyl)phenyl]-3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide

C26H24N4O6S — CID 46251134

About N-[4-(acetylsulfamoyl)phenyl]-3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide

N-[4-(acetylsulfamoyl)phenyl]-3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide (PubChem CID 46251134) has the molecular formula C26H24N4O6S and a molecular weight of 520.57 g/mol. Its IUPAC name is N-[4-(acetylsulfamoyl)phenyl]-3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide.

Molecular Properties

• Compound Name: N-[4-(acetylsulfamoyl)phenyl]-3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide
• PubChem CID: 46251134
• Molecular Formula: C26H24N4O6S
• Molecular Weight: 520.57 g/mol
• Exact Mass: 520.14
• IUPAC Name: N-[4-(acetylsulfamoyl)phenyl]-3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide
• SMILES: CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cccc(N3C(=O)NC4CC3(C)Oc3ccccc34)c2)cc1
• InChI: InChI=1S/C26H24N4O6S/c1-16(31)29-37(34,35)20-12-10-18(11-13-20)27-24(32)17-6-5-7-19(14-17)30-25(33)28-22-15-26(30,2)36-23-9-4-3-8-21(22)23/h3-14,22H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,31)
• InChIKey: IQFBMUSAMMPZMJ-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.57
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-(acetylsulfamoyl)phenyl]-3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide?

The IUPAC name of N-[4-(acetylsulfamoyl)phenyl]-3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide (CID 46251134) is N-[4-(acetylsulfamoyl)phenyl]-3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide.

What is the SMILES notation for N-[4-(acetylsulfamoyl)phenyl]-3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide?

The canonical SMILES for N-[4-(acetylsulfamoyl)phenyl]-3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide is CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cccc(N3C(=O)NC4CC3(C)Oc3ccccc34)c2)cc1.

What is the InChIKey of N-[4-(acetylsulfamoyl)phenyl]-3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide?

The InChIKey is IQFBMUSAMMPZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O6S/c1-16(31)29-37(34,35)20-12-10-18(11-13-20)27-24(32)17-6-5-7-19(14-17)30-25(33)28-22-15-26(30,2)36-23-9-4-3-8-21(22)23/h3-14,22H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,31).

What are the key properties of N-[4-(acetylsulfamoyl)phenyl]-3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide?

N-[4-(acetylsulfamoyl)phenyl]-3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide has a molecular weight of 520.57 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(acetylsulfamoyl)phenyl]-3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide is sourced from PubChem (CID 46251134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).