4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;methyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)propanoate;methyl 3-sulfamoylpropanoate

C34H44N4O10S2 — CID 159832990

About 4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;methyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)propanoate;methyl 3-sulfamoylpropanoate

4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;methyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)propanoate;methyl 3-sulfamoylpropanoate (PubChem CID 159832990) has the molecular formula C34H44N4O10S2 and a molecular weight of 732.88 g/mol. Its IUPAC name is 4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;methyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)propanoate;methyl 3-sulfamoylpropanoate.

Molecular Properties

• Compound Name: 4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;methyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)propanoate;methyl 3-sulfamoylpropanoate
• PubChem CID: 159832990
• Molecular Formula: C34H44N4O10S2
• Molecular Weight: 732.88 g/mol
• Exact Mass: 732.25
• IUPAC Name: 4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;methyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)propanoate;methyl 3-sulfamoylpropanoate
• SMILES: COC(=O)CCS(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.COC(=O)CCS(N)(=O)=O.O=C=Nc1c2c(cc3c1CCC3)CCC2
• InChI: InChI=1S/C17H22N2O5S.C13H13NO.C4H9NO4S/c1-24-15(20)8-9-25(22,23)19-17(21)18-16-13-6-2-4-11(13)10-12-5-3-7-14(12)16;15-8-14-13-11-5-1-3-9(11)7-10-4-2-6-12(10)13;1-9-4(6)2-3-10(5,7)8/h10H,2-9H2,1H3,(H2,18,19,21);7H,1-6H2;2-3H2,1H3,(H2,5,7,8)
• InChIKey: NNRTUIONJDSQSK-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 217.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.88
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;methyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)propanoate;methyl 3-sulfamoylpropanoate?

The IUPAC name of 4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;methyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)propanoate;methyl 3-sulfamoylpropanoate (CID 159832990) is 4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;methyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)propanoate;methyl 3-sulfamoylpropanoate.

What is the SMILES notation for 4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;methyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)propanoate;methyl 3-sulfamoylpropanoate?

The canonical SMILES for 4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;methyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)propanoate;methyl 3-sulfamoylpropanoate is COC(=O)CCS(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.COC(=O)CCS(N)(=O)=O.O=C=Nc1c2c(cc3c1CCC3)CCC2.

What is the InChIKey of 4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;methyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)propanoate;methyl 3-sulfamoylpropanoate?

The InChIKey is NNRTUIONJDSQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5S.C13H13NO.C4H9NO4S/c1-24-15(20)8-9-25(22,23)19-17(21)18-16-13-6-2-4-11(13)10-12-5-3-7-14(12)16;15-8-14-13-11-5-1-3-9(11)7-10-4-2-6-12(10)13;1-9-4(6)2-3-10(5,7)8/h10H,2-9H2,1H3,(H2,18,19,21);7H,1-6H2;2-3H2,1H3,(H2,5,7,8).

What are the key properties of 4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;methyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)propanoate;methyl 3-sulfamoylpropanoate?

4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;methyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)propanoate;methyl 3-sulfamoylpropanoate has a molecular weight of 732.88 g/mol, XLogP of 3.15, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;methyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)propanoate;methyl 3-sulfamoylpropanoate is sourced from PubChem (CID 159832990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).