2-[ethyl-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]benzoic acid

C21H18N2O5S — CID 15944582

IUPAC2-[ethyl-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]benzoic acid
SMILESCCN(c1ccccc1C(=O)O)S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2C
InChIInChI=1S/C21H18N2O5S/c1-3-23(16-10-5-4-7-13(16)21(25)26)29(27,28)18-12-11-17-19-14(18)8-6-9-15(19)20(24)22(17)2/h4-12H,3H2,1-2H3,(H,25,26)
InChIKeyLHTQNAZKRNZYCC-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.34
Rot. Bonds5

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

2-[ethyl-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]benzoic acid (PubChem CID 15944582) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is 2-[ethyl-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[ethyl-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]benzoic acid
PubChem CID15944582
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Name2-[ethyl-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]benzoic acid
SMILESCCN(c1ccccc1C(=O)O)S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2C
InChIInChI=1S/C21H18N2O5S/c1-3-23(16-10-5-4-7-13(16)21(25)26)29(27,28)18-12-11-17-19-14(18)8-6-9-15(19)20(24)22(17)2/h4-12H,3H2,1-2H3,(H,25,26)
InChIKeyLHTQNAZKRNZYCC-UHFFFAOYSA-N
XLogP3.34
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]benzoic acid?
The IUPAC name of 2-[ethyl-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]benzoic acid (CID 15944582) is 2-[ethyl-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[ethyl-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-[ethyl-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]benzoic acid is CCN(c1ccccc1C(=O)O)S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2C.
What is the InChIKey of 2-[ethyl-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]benzoic acid?
The InChIKey is LHTQNAZKRNZYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-3-23(16-10-5-4-7-13(16)21(25)26)29(27,28)18-12-11-17-19-14(18)8-6-9-15(19)20(24)22(17)2/h4-12H,3H2,1-2H3,(H,25,26).
What are the key properties of 2-[ethyl-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]benzoic acid?
2-[ethyl-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]benzoic acid has a molecular weight of 410.45 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]benzoic acid is sourced from PubChem (CID 15944582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).