[(7E)-2,15-dioxo-4-[[4-(trifluoromethyl)phenyl]sulfamoylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate

C26H32F3N5O7S — CID 67106731

About [(7E)-2,15-dioxo-4-[[4-(trifluoromethyl)phenyl]sulfamoylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate

[(7E)-2,15-dioxo-4-[[4-(trifluoromethyl)phenyl]sulfamoylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate (PubChem CID 67106731) has the molecular formula C26H32F3N5O7S and a molecular weight of 615.63 g/mol. Its IUPAC name is [(7E)-2,15-dioxo-4-[[4-(trifluoromethyl)phenyl]sulfamoylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate.

Molecular Properties

• Compound Name: [(7E)-2,15-dioxo-4-[[4-(trifluoromethyl)phenyl]sulfamoylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate
• PubChem CID: 67106731
• Molecular Formula: C26H32F3N5O7S
• Molecular Weight: 615.63 g/mol
• Exact Mass: 615.20
• IUPAC Name: [(7E)-2,15-dioxo-4-[[4-(trifluoromethyl)phenyl]sulfamoylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate
• SMILES: NC(=O)OC1CCCCC/C=C/C2CC2(C(=O)NS(=O)(=O)Nc2ccc(C(F)(F)F)cc2)NC(=O)C2CCCN2C1=O
• InChI: InChI=1S/C26H32F3N5O7S/c27-26(28,29)16-10-12-18(13-11-16)32-42(39,40)33-23(37)25-15-17(25)7-4-2-1-3-5-9-20(41-24(30)38)22(36)34-14-6-8-19(34)21(35)31-25/h4,7,10-13,17,19-20,32H,1-3,5-6,8-9,14-15H2,(H2,30,38)(H,31,35)(H,33,37)/b7-4+
• InChIKey: PIHUJWCNSVJARA-QPJJXVBHSA-N
• XLogP: 2.33
• TPSA: 177.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.63
LogP ≤ 5	2.33
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 [(7E)-2,15-dioxo-4-[[4-(trifluoromethyl)phenyl]sulfamoylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate?

The IUPAC name of [(7E)-2,15-dioxo-4-[[4-(trifluoromethyl)phenyl]sulfamoylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate (CID 67106731) is [(7E)-2,15-dioxo-4-[[4-(trifluoromethyl)phenyl]sulfamoylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate.

What is the SMILES notation for [(7E)-2,15-dioxo-4-[[4-(trifluoromethyl)phenyl]sulfamoylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate?

The canonical SMILES for [(7E)-2,15-dioxo-4-[[4-(trifluoromethyl)phenyl]sulfamoylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate is NC(=O)OC1CCCCC/C=C/C2CC2(C(=O)NS(=O)(=O)Nc2ccc(C(F)(F)F)cc2)NC(=O)C2CCCN2C1=O.

What is the InChIKey of [(7E)-2,15-dioxo-4-[[4-(trifluoromethyl)phenyl]sulfamoylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate?

The InChIKey is PIHUJWCNSVJARA-QPJJXVBHSA-N. The full InChI is InChI=1S/C26H32F3N5O7S/c27-26(28,29)16-10-12-18(13-11-16)32-42(39,40)33-23(37)25-15-17(25)7-4-2-1-3-5-9-20(41-24(30)38)22(36)34-14-6-8-19(34)21(35)31-25/h4,7,10-13,17,19-20,32H,1-3,5-6,8-9,14-15H2,(H2,30,38)(H,31,35)(H,33,37)/b7-4+.

What are the key properties of [(7E)-2,15-dioxo-4-[[4-(trifluoromethyl)phenyl]sulfamoylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate?

[(7E)-2,15-dioxo-4-[[4-(trifluoromethyl)phenyl]sulfamoylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate has a molecular weight of 615.63 g/mol, XLogP of 2.33, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(7E)-2,15-dioxo-4-[[4-(trifluoromethyl)phenyl]sulfamoylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate is sourced from PubChem (CID 67106731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).