tert-butyl 2-[6-(diethylsulfamoyl)-2-oxobenzo[cd]indol-1-yl]acetate

C21H26N2O5S — CID 8520400

IUPACtert-butyl 2-[6-(diethylsulfamoyl)-2-oxobenzo[cd]indol-1-yl]acetate
SMILESCCN(CC)S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2CC(=O)OC(C)(C)C
InChIInChI=1S/C21H26N2O5S/c1-6-22(7-2)29(26,27)17-12-11-16-19-14(17)9-8-10-15(19)20(25)23(16)13-18(24)28-21(3,4)5/h8-12H,6-7,13H2,1-5H3
InChIKeyXDFCWDHXHJPSLS-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.17
Rot. Bonds6

About tert-butyl 2-[6-(diethylsulfamoyl)-2-oxobenzo[cd]indol-1-yl]acetate

tert-butyl 2-[6-(diethylsulfamoyl)-2-oxobenzo[cd]indol-1-yl]acetate (PubChem CID 8520400) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is tert-butyl 2-[6-(diethylsulfamoyl)-2-oxobenzo[cd]indol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-(diethylsulfamoyl)-2-oxobenzo[cd]indol-1-yl]acetate
PubChem CID8520400
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Nametert-butyl 2-[6-(diethylsulfamoyl)-2-oxobenzo[cd]indol-1-yl]acetate
SMILESCCN(CC)S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2CC(=O)OC(C)(C)C
InChIInChI=1S/C21H26N2O5S/c1-6-22(7-2)29(26,27)17-12-11-16-19-14(17)9-8-10-15(19)20(25)23(16)13-18(24)28-21(3,4)5/h8-12H,6-7,13H2,1-5H3
InChIKeyXDFCWDHXHJPSLS-UHFFFAOYSA-N
XLogP3.17
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-(diethylsulfamoyl)-2-oxobenzo[cd]indol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[6-(diethylsulfamoyl)-2-oxobenzo[cd]indol-1-yl]acetate (CID 8520400) is tert-butyl 2-[6-(diethylsulfamoyl)-2-oxobenzo[cd]indol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[6-(diethylsulfamoyl)-2-oxobenzo[cd]indol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[6-(diethylsulfamoyl)-2-oxobenzo[cd]indol-1-yl]acetate is CCN(CC)S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[6-(diethylsulfamoyl)-2-oxobenzo[cd]indol-1-yl]acetate?
The InChIKey is XDFCWDHXHJPSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-6-22(7-2)29(26,27)17-12-11-16-19-14(17)9-8-10-15(19)20(25)23(16)13-18(24)28-21(3,4)5/h8-12H,6-7,13H2,1-5H3.
What are the key properties of tert-butyl 2-[6-(diethylsulfamoyl)-2-oxobenzo[cd]indol-1-yl]acetate?
tert-butyl 2-[6-(diethylsulfamoyl)-2-oxobenzo[cd]indol-1-yl]acetate has a molecular weight of 418.52 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-(diethylsulfamoyl)-2-oxobenzo[cd]indol-1-yl]acetate is sourced from PubChem (CID 8520400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).