tert-butyl N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethylsulfamoyl]carbamate

C26H28N4O6S — CID 66834149

About tert-butyl N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethylsulfamoyl]carbamate

tert-butyl N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethylsulfamoyl]carbamate (PubChem CID 66834149) has the molecular formula C26H28N4O6S and a molecular weight of 524.60 g/mol. Its IUPAC name is tert-butyl N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethylsulfamoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethylsulfamoyl]carbamate
• PubChem CID: 66834149
• Molecular Formula: C26H28N4O6S
• Molecular Weight: 524.60 g/mol
• Exact Mass: 524.17
• IUPAC Name: tert-butyl N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethylsulfamoyl]carbamate
• SMILES: CC(C)(C)OC(=O)NS(=O)(=O)NCCOc1ccc2c(c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
• InChI: InChI=1S/C26H28N4O6S/c1-25(2,3)36-24(32)30-37(33,34)28-10-11-35-16-7-9-17-19(13-16)26(4,5)23-21(22(17)31)18-8-6-15(14-27)12-20(18)29-23/h6-9,12-13,28-29H,10-11H2,1-5H3,(H,30,32)
• InChIKey: YBNMKRDBFKKGOM-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 150.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.60
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethylsulfamoyl]carbamate?

The IUPAC name of tert-butyl N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethylsulfamoyl]carbamate (CID 66834149) is tert-butyl N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethylsulfamoyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethylsulfamoyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethylsulfamoyl]carbamate is CC(C)(C)OC(=O)NS(=O)(=O)NCCOc1ccc2c(c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O.

What is the InChIKey of tert-butyl N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethylsulfamoyl]carbamate?

The InChIKey is YBNMKRDBFKKGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O6S/c1-25(2,3)36-24(32)30-37(33,34)28-10-11-35-16-7-9-17-19(13-16)26(4,5)23-21(22(17)31)18-8-6-15(14-27)12-20(18)29-23/h6-9,12-13,28-29H,10-11H2,1-5H3,(H,30,32).

What are the key properties of tert-butyl N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethylsulfamoyl]carbamate?

tert-butyl N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethylsulfamoyl]carbamate has a molecular weight of 524.60 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethylsulfamoyl]carbamate is sourced from PubChem (CID 66834149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).