2-hydroxy-5-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]benzoic acid

C19H14N2O6S — CID 1094907

IUPAC2-hydroxy-5-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]benzoic acid
SMILESCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(O)c(C(=O)O)c4)ccc1c23
InChIInChI=1S/C19H14N2O6S/c1-21-14-6-8-16(11-3-2-4-12(17(11)14)18(21)23)28(26,27)20-10-5-7-15(22)13(9-10)19(24)25/h2-9,20,22H,1H3,(H,24,25)
InChIKeyDDWCKPWDWRYYLJ-UHFFFAOYSA-N
MW398.40 g/mol
LogP2.63
Rot. Bonds4

About 2-hydroxy-5-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]benzoic acid

2-hydroxy-5-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]benzoic acid (PubChem CID 1094907) has the molecular formula C19H14N2O6S and a molecular weight of 398.40 g/mol. Its IUPAC name is 2-hydroxy-5-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]benzoic acid
PubChem CID1094907
Molecular FormulaC19H14N2O6S
Molecular Weight398.40 g/mol
Exact Mass398.06
IUPAC Name2-hydroxy-5-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]benzoic acid
SMILESCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(O)c(C(=O)O)c4)ccc1c23
InChIInChI=1S/C19H14N2O6S/c1-21-14-6-8-16(11-3-2-4-12(17(11)14)18(21)23)28(26,27)20-10-5-7-15(22)13(9-10)19(24)25/h2-9,20,22H,1H3,(H,24,25)
InChIKeyDDWCKPWDWRYYLJ-UHFFFAOYSA-N
XLogP2.63
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 52.63
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 2-hydroxy-5-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]benzoic acid?
The IUPAC name of 2-hydroxy-5-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]benzoic acid (CID 1094907) is 2-hydroxy-5-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]benzoic acid is CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(O)c(C(=O)O)c4)ccc1c23.
What is the InChIKey of 2-hydroxy-5-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]benzoic acid?
The InChIKey is DDWCKPWDWRYYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O6S/c1-21-14-6-8-16(11-3-2-4-12(17(11)14)18(21)23)28(26,27)20-10-5-7-15(22)13(9-10)19(24)25/h2-9,20,22H,1H3,(H,24,25).
What are the key properties of 2-hydroxy-5-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]benzoic acid?
2-hydroxy-5-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]benzoic acid has a molecular weight of 398.40 g/mol, XLogP of 2.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]benzoic acid is sourced from PubChem (CID 1094907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).