4-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)butyl 4-(dimethylsulfamoyl)benzoate

C26H36N4O6S — CID 146216886

IUPAC4-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)butyl 4-(dimethylsulfamoyl)benzoate
SMILESCCn1nc(CCCCOC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c2c1C(=O)NCC1(CCOCC1)C2
InChIInChI=1S/C26H36N4O6S/c1-4-30-23-21(17-26(18-27-24(23)31)12-15-35-16-13-26)22(28-30)7-5-6-14-36-25(32)19-8-10-20(11-9-19)37(33,34)29(2)3/h8-11H,4-7,12-18H2,1-3H3,(H,27,31)
InChIKeyCWIHHZKUWMJNSR-UHFFFAOYSA-N
MW532.66 g/mol
LogP2.42
Rot. Bonds9

About 4-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)butyl 4-(dimethylsulfamoyl)benzoate

4-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)butyl 4-(dimethylsulfamoyl)benzoate (PubChem CID 146216886) has the molecular formula C26H36N4O6S and a molecular weight of 532.66 g/mol. Its IUPAC name is 4-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)butyl 4-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name4-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)butyl 4-(dimethylsulfamoyl)benzoate
PubChem CID146216886
Molecular FormulaC26H36N4O6S
Molecular Weight532.66 g/mol
Exact Mass532.24
IUPAC Name4-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)butyl 4-(dimethylsulfamoyl)benzoate
SMILESCCn1nc(CCCCOC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c2c1C(=O)NCC1(CCOCC1)C2
InChIInChI=1S/C26H36N4O6S/c1-4-30-23-21(17-26(18-27-24(23)31)12-15-35-16-13-26)22(28-30)7-5-6-14-36-25(32)19-8-10-20(11-9-19)37(33,34)29(2)3/h8-11H,4-7,12-18H2,1-3H3,(H,27,31)
InChIKeyCWIHHZKUWMJNSR-UHFFFAOYSA-N
XLogP2.42
TPSA119.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.66
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)butyl 4-(dimethylsulfamoyl)benzoate?
The IUPAC name of 4-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)butyl 4-(dimethylsulfamoyl)benzoate (CID 146216886) is 4-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)butyl 4-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for 4-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)butyl 4-(dimethylsulfamoyl)benzoate?
The canonical SMILES for 4-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)butyl 4-(dimethylsulfamoyl)benzoate is CCn1nc(CCCCOC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c2c1C(=O)NCC1(CCOCC1)C2.
What is the InChIKey of 4-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)butyl 4-(dimethylsulfamoyl)benzoate?
The InChIKey is CWIHHZKUWMJNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O6S/c1-4-30-23-21(17-26(18-27-24(23)31)12-15-35-16-13-26)22(28-30)7-5-6-14-36-25(32)19-8-10-20(11-9-19)37(33,34)29(2)3/h8-11H,4-7,12-18H2,1-3H3,(H,27,31).
What are the key properties of 4-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)butyl 4-(dimethylsulfamoyl)benzoate?
4-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)butyl 4-(dimethylsulfamoyl)benzoate has a molecular weight of 532.66 g/mol, XLogP of 2.42, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)butyl 4-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 146216886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).