3-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfamoyl]benzoic acid

C20H16N2O5S — CID 127030774

IUPAC3-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfamoyl]benzoic acid
SMILESCCN1C(=O)c2cccc3c(NS(=O)(=O)c4cccc(C(=O)O)c4)ccc1c23
InChIInChI=1S/C20H16N2O5S/c1-2-22-17-10-9-16(14-7-4-8-15(18(14)17)19(22)23)21-28(26,27)13-6-3-5-12(11-13)20(24)25/h3-11,21H,2H2,1H3,(H,24,25)
InChIKeyBWTVTSHKTPKUBK-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.32
Rot. Bonds5

About 3-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfamoyl]benzoic acid

3-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfamoyl]benzoic acid (PubChem CID 127030774) has the molecular formula C20H16N2O5S and a molecular weight of 396.42 g/mol. Its IUPAC name is 3-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfamoyl]benzoic acid
PubChem CID127030774
Molecular FormulaC20H16N2O5S
Molecular Weight396.42 g/mol
Exact Mass396.08
IUPAC Name3-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfamoyl]benzoic acid
SMILESCCN1C(=O)c2cccc3c(NS(=O)(=O)c4cccc(C(=O)O)c4)ccc1c23
InChIInChI=1S/C20H16N2O5S/c1-2-22-17-10-9-16(14-7-4-8-15(18(14)17)19(22)23)21-28(26,27)13-6-3-5-12(11-13)20(24)25/h3-11,21H,2H2,1H3,(H,24,25)
InChIKeyBWTVTSHKTPKUBK-UHFFFAOYSA-N
XLogP3.32
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfamoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-Ethyl-2-Oxo-1,2-Dihydrobenzo[cd]indol-6-Yl)benzenesulfonamide
CID 6611008
Anthranilic Acid Sulfonamide, 14d
CID 11533183
Anthranilic Acid Sulfonamide, 23b
CID 11576709
Anthranilic Acid Sulfonamide, 10ae
CID 11670027
1-({[(1-Ethyl-2-Oxo-1,2-Dihydrobenzo[cd]indol-6-Yl)sulfonyl]amino}methyl)cyclopentanecarboxylic Acid
CID 105539836
Methyl 2-[(1-Ethyl-2-Oxo-1,2-Dihydrobenzo[cd]indol-6-Yl)sulfamoyl]benzoate
CID 105539841
2-[[1,3-Dioxo-2-[(4-sulfamoylphenyl)methyl]isoindole-5-carbonyl]amino]benzoic acid
CID 127039154
2-[[1,3-Dioxo-2-[2-(4-sulfamoylphenyl)ethyl]isoindole-5-carbonyl]amino]benzoic acid
CID 127039155
1-ethyl-N-(2-hydroxyphenyl)-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide
CID 1094903
1-Methyl-2-oxo-1,2-dihydro-benzo[cd]indole-6-sulfonic acid phenethyl-amide
CID 1094909
3-[3-(2,3-Dihydro-indole-1-sulfonyl)-benzoylamino]-benzoic acid
CID 1238746
N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)-4-methylbenzenesulfonamide
CID 1069056

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfamoyl]benzoic acid?
The IUPAC name of 3-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfamoyl]benzoic acid (CID 127030774) is 3-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfamoyl]benzoic acid is CCN1C(=O)c2cccc3c(NS(=O)(=O)c4cccc(C(=O)O)c4)ccc1c23.
What is the InChIKey of 3-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfamoyl]benzoic acid?
The InChIKey is BWTVTSHKTPKUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5S/c1-2-22-17-10-9-16(14-7-4-8-15(18(14)17)19(22)23)21-28(26,27)13-6-3-5-12(11-13)20(24)25/h3-11,21H,2H2,1H3,(H,24,25).
What are the key properties of 3-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfamoyl]benzoic acid?
3-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfamoyl]benzoic acid has a molecular weight of 396.42 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 127030774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).