5-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-2-hydroxybenzoic acid

C20H16N2O6S — CID 2219634

IUPAC5-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-2-hydroxybenzoic acid
SMILESCCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(O)c(C(=O)O)c4)ccc1c23
InChIInChI=1S/C20H16N2O6S/c1-2-22-15-7-9-17(12-4-3-5-13(18(12)15)19(22)24)29(27,28)21-11-6-8-16(23)14(10-11)20(25)26/h3-10,21,23H,2H2,1H3,(H,25,26)
InChIKeyJYUYTYXHBKSMML-UHFFFAOYSA-N
MW412.42 g/mol
LogP3.02
Rot. Bonds5

About 5-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-2-hydroxybenzoic acid

5-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-2-hydroxybenzoic acid (PubChem CID 2219634) has the molecular formula C20H16N2O6S and a molecular weight of 412.42 g/mol. Its IUPAC name is 5-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-2-hydroxybenzoic acid
PubChem CID2219634
Molecular FormulaC20H16N2O6S
Molecular Weight412.42 g/mol
Exact Mass412.07
IUPAC Name5-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-2-hydroxybenzoic acid
SMILESCCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(O)c(C(=O)O)c4)ccc1c23
InChIInChI=1S/C20H16N2O6S/c1-2-22-15-7-9-17(12-4-3-5-13(18(12)15)19(22)24)29(27,28)21-11-6-8-16(23)14(10-11)20(25)26/h3-10,21,23H,2H2,1H3,(H,25,26)
InChIKeyJYUYTYXHBKSMML-UHFFFAOYSA-N
XLogP3.02
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-2-hydroxybenzoic acid (CID 2219634) is 5-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-2-hydroxybenzoic acid is CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(O)c(C(=O)O)c4)ccc1c23.
What is the InChIKey of 5-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-2-hydroxybenzoic acid?
The InChIKey is JYUYTYXHBKSMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O6S/c1-2-22-15-7-9-17(12-4-3-5-13(18(12)15)19(22)24)29(27,28)21-11-6-8-16(23)14(10-11)20(25)26/h3-10,21,23H,2H2,1H3,(H,25,26).
What are the key properties of 5-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-2-hydroxybenzoic acid?
5-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-2-hydroxybenzoic acid has a molecular weight of 412.42 g/mol, XLogP of 3.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-2-hydroxybenzoic acid is sourced from PubChem (CID 2219634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).