14-anilino-N-(dimethylsulfamoyl)-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C26H37N5O6S — CID 77495762

About 14-anilino-N-(dimethylsulfamoyl)-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

14-anilino-N-(dimethylsulfamoyl)-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 77495762) has the molecular formula C26H37N5O6S and a molecular weight of 547.68 g/mol. Its IUPAC name is 14-anilino-N-(dimethylsulfamoyl)-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: 14-anilino-N-(dimethylsulfamoyl)-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 77495762
• Molecular Formula: C26H37N5O6S
• Molecular Weight: 547.68 g/mol
• Exact Mass: 547.25
• IUPAC Name: 14-anilino-N-(dimethylsulfamoyl)-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: CN(C)S(=O)(=O)NC(=O)C12CC1C=CCCCCCC(Nc1ccccc1)C(=O)N1CC(O)CC1C(=O)N2
• InChI: InChI=1S/C26H37N5O6S/c1-30(2)38(36,37)29-25(35)26-16-18(26)11-7-4-3-5-10-14-21(27-19-12-8-6-9-13-19)24(34)31-17-20(32)15-22(31)23(33)28-26/h6-9,11-13,18,20-22,27,32H,3-5,10,14-17H2,1-2H3,(H,28,33)(H,29,35)
• InChIKey: IGHYXCCEVVRTDF-UHFFFAOYSA-N
• XLogP: 0.75
• TPSA: 148.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.68
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-anilino-N-(dimethylsulfamoyl)-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of 14-anilino-N-(dimethylsulfamoyl)-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 77495762) is 14-anilino-N-(dimethylsulfamoyl)-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for 14-anilino-N-(dimethylsulfamoyl)-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for 14-anilino-N-(dimethylsulfamoyl)-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CN(C)S(=O)(=O)NC(=O)C12CC1C=CCCCCCC(Nc1ccccc1)C(=O)N1CC(O)CC1C(=O)N2.

What is the InChIKey of 14-anilino-N-(dimethylsulfamoyl)-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is IGHYXCCEVVRTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O6S/c1-30(2)38(36,37)29-25(35)26-16-18(26)11-7-4-3-5-10-14-21(27-19-12-8-6-9-13-19)24(34)31-17-20(32)15-22(31)23(33)28-26/h6-9,11-13,18,20-22,27,32H,3-5,10,14-17H2,1-2H3,(H,28,33)(H,29,35).

What are the key properties of 14-anilino-N-(dimethylsulfamoyl)-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

14-anilino-N-(dimethylsulfamoyl)-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 547.68 g/mol, XLogP of 0.75, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 14-anilino-N-(dimethylsulfamoyl)-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 77495762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).