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

C21H26N2O5S — CID 8520403

IUPACbutyl 2-[6-(diethylsulfamoyl)-2-oxobenzo[cd]indol-1-yl]acetate
SMILESCCCCOC(=O)CN1C(=O)c2cccc3c(S(=O)(=O)N(CC)CC)ccc1c23
InChIInChI=1S/C21H26N2O5S/c1-4-7-13-28-19(24)14-23-17-11-12-18(29(26,27)22(5-2)6-3)15-9-8-10-16(20(15)17)21(23)25/h8-12H,4-7,13-14H2,1-3H3
InChIKeyJUVUUYWOAMAEPW-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.17
Rot. Bonds9

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

butyl 2-[6-(diethylsulfamoyl)-2-oxobenzo[cd]indol-1-yl]acetate (PubChem CID 8520403) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is butyl 2-[6-(diethylsulfamoyl)-2-oxobenzo[cd]indol-1-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[6-(diethylsulfamoyl)-2-oxobenzo[cd]indol-1-yl]acetate
PubChem CID8520403
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Namebutyl 2-[6-(diethylsulfamoyl)-2-oxobenzo[cd]indol-1-yl]acetate
SMILESCCCCOC(=O)CN1C(=O)c2cccc3c(S(=O)(=O)N(CC)CC)ccc1c23
InChIInChI=1S/C21H26N2O5S/c1-4-7-13-28-19(24)14-23-17-11-12-18(29(26,27)22(5-2)6-3)15-9-8-10-16(20(15)17)21(23)25/h8-12H,4-7,13-14H2,1-3H3
InChIKeyJUVUUYWOAMAEPW-UHFFFAOYSA-N
XLogP3.17
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
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

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(diethylsulfamoyl)-2-oxobenzo[cd]indol-1-yl]acetamide
CID 8520373
N,N-diethyl-2-oxo-1-(2-oxopropyl)benzo[cd]indole-6-sulfonamide
CID 8520374
2-[6-(diethylsulfamoyl)-2-oxobenzo[cd]indol-1-yl]-N-(2-methoxyethyl)acetamide
CID 8520385
N,N-diethyl-2-oxo-1-(pyrrolidin-1-ium-1-ylmethyl)benzo[cd]indole-6-sulfonamide
CID 9193227
N,N-diethyl-1-(2-methylpropanoyl)-2-oxobenzo[cd]indole-6-sulfonamide
CID 7424828
ethyl 2-(6-bromo-2-oxobenzo[cd]indol-1-yl)acetate
CID 13084261
dodecyl 2-[18-(2-dodecoxy-2-oxoethyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]acetate
CID 122231375
N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-4-pentoxybenzamide
CID 4155639
butyl 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]acetate
CID 5159635
2-[ethyl-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]benzoic acid
CID 15944582
3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 4-(diethylsulfamoyl)benzoate
CID 3903114
butyl 2-(5,6-difluoro-2,3-dioxoindol-1-yl)acetate
CID 80727781

Frequently Asked Questions

What is the IUPAC name of butyl 2-[6-(diethylsulfamoyl)-2-oxobenzo[cd]indol-1-yl]acetate?
The IUPAC name of butyl 2-[6-(diethylsulfamoyl)-2-oxobenzo[cd]indol-1-yl]acetate (CID 8520403) is butyl 2-[6-(diethylsulfamoyl)-2-oxobenzo[cd]indol-1-yl]acetate.
What is the SMILES notation for butyl 2-[6-(diethylsulfamoyl)-2-oxobenzo[cd]indol-1-yl]acetate?
The canonical SMILES for butyl 2-[6-(diethylsulfamoyl)-2-oxobenzo[cd]indol-1-yl]acetate is CCCCOC(=O)CN1C(=O)c2cccc3c(S(=O)(=O)N(CC)CC)ccc1c23.
What is the InChIKey of butyl 2-[6-(diethylsulfamoyl)-2-oxobenzo[cd]indol-1-yl]acetate?
The InChIKey is JUVUUYWOAMAEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-4-7-13-28-19(24)14-23-17-11-12-18(29(26,27)22(5-2)6-3)15-9-8-10-16(20(15)17)21(23)25/h8-12H,4-7,13-14H2,1-3H3.
What are the key properties of butyl 2-[6-(diethylsulfamoyl)-2-oxobenzo[cd]indol-1-yl]acetate?
butyl 2-[6-(diethylsulfamoyl)-2-oxobenzo[cd]indol-1-yl]acetate has a molecular weight of 418.52 g/mol, XLogP of 3.17, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[6-(diethylsulfamoyl)-2-oxobenzo[cd]indol-1-yl]acetate is sourced from PubChem (CID 8520403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).