[4-(naphthalen-2-ylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate

C29H34N4O7S — CID 67120261

About [4-(naphthalen-2-ylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate

[4-(naphthalen-2-ylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate (PubChem CID 67120261) has the molecular formula C29H34N4O7S and a molecular weight of 582.68 g/mol. Its IUPAC name is [4-(naphthalen-2-ylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate.

Molecular Properties

• Compound Name: [4-(naphthalen-2-ylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate
• PubChem CID: 67120261
• Molecular Formula: C29H34N4O7S
• Molecular Weight: 582.68 g/mol
• Exact Mass: 582.21
• IUPAC Name: [4-(naphthalen-2-ylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate
• SMILES: NC(=O)OC1CCCCCC=CC2CC2(C(=O)NS(=O)(=O)c2ccc3ccccc3c2)NC(=O)C2CCCN2C1=O
• InChI: InChI=1S/C29H34N4O7S/c30-28(37)40-24-13-5-3-1-2-4-11-21-18-29(21,31-25(34)23-12-8-16-33(23)26(24)35)27(36)32-41(38,39)22-15-14-19-9-6-7-10-20(19)17-22/h4,6-7,9-11,14-15,17,21,23-24H,1-3,5,8,12-13,16,18H2,(H2,30,37)(H,31,34)(H,32,36)
• InChIKey: NSSMISKHVNJLMZ-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 164.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.68
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	3
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 [4-(naphthalen-2-ylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate?

The IUPAC name of [4-(naphthalen-2-ylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate (CID 67120261) is [4-(naphthalen-2-ylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate.

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

The canonical SMILES for [4-(naphthalen-2-ylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate is NC(=O)OC1CCCCCC=CC2CC2(C(=O)NS(=O)(=O)c2ccc3ccccc3c2)NC(=O)C2CCCN2C1=O.

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

The InChIKey is NSSMISKHVNJLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O7S/c30-28(37)40-24-13-5-3-1-2-4-11-21-18-29(21,31-25(34)23-12-8-16-33(23)26(24)35)27(36)32-41(38,39)22-15-14-19-9-6-7-10-20(19)17-22/h4,6-7,9-11,14-15,17,21,23-24H,1-3,5,8,12-13,16,18H2,(H2,30,37)(H,31,34)(H,32,36).

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

[4-(naphthalen-2-ylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate has a molecular weight of 582.68 g/mol, XLogP of 2.49, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(naphthalen-2-ylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate is sourced from PubChem (CID 67120261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).