3,5-dimethyl-2-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]benzoic acid

C20H16N2O5S — CID 52861291

IUPAC3,5-dimethyl-2-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]benzoic acid
SMILESCc1cc(C)c(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)c(C(=O)O)c1
InChIInChI=1S/C20H16N2O5S/c1-10-8-11(2)18(14(9-10)20(24)25)22-28(26,27)16-7-6-15-17-12(16)4-3-5-13(17)19(23)21-15/h3-9,22H,1-2H3,(H,21,23)(H,24,25)
InChIKeyKELDIYVHLBFKJA-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.52
Rot. Bonds4

About 3,5-dimethyl-2-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]benzoic acid

3,5-dimethyl-2-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]benzoic acid (PubChem CID 52861291) has the molecular formula C20H16N2O5S and a molecular weight of 396.42 g/mol. Its IUPAC name is 3,5-dimethyl-2-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3,5-dimethyl-2-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]benzoic acid
PubChem CID52861291
Molecular FormulaC20H16N2O5S
Molecular Weight396.42 g/mol
Exact Mass396.08
IUPAC Name3,5-dimethyl-2-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]benzoic acid
SMILESCc1cc(C)c(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)c(C(=O)O)c1
InChIInChI=1S/C20H16N2O5S/c1-10-8-11(2)18(14(9-10)20(24)25)22-28(26,27)16-7-6-15-17-12(16)4-3-5-13(17)19(23)21-15/h3-9,22H,1-2H3,(H,21,23)(H,24,25)
InChIKeyKELDIYVHLBFKJA-UHFFFAOYSA-N
XLogP3.52
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3,5-dimethyl-2-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]benzoic acid with MolForge

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Related Compounds

3-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]naphthalene-2-carboxylic acid
CID 52874674
N-(3-methylphenyl)-2-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]benzamide
CID 55662988
N-(3-acetylphenyl)-2-oxo-1H-benzo[cd]indole-6-sulfonamide
CID 15942931
N-(2-chloro-4-methylphenyl)-2-oxo-1H-benzo[cd]indole-6-sulfonamide
CID 134025383
2-fluoro-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]benzamide
CID 55895579
2-oxo-N-[3-(sulfamoylamino)phenyl]-1H-benzo[cd]indole-6-sulfonamide
CID 55896537
2-oxo-N-[4-(phenylsulfamoyl)phenyl]-1H-benzo[cd]indole-6-sulfonamide
CID 55662957
2-oxo-N-(3-phenoxyphenyl)-1H-benzo[cd]indole-6-sulfonamide
CID 52698680
N-(2-methylquinolin-3-yl)-2-oxo-1H-benzo[cd]indole-6-sulfonamide
CID 166179424
N-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide
CID 55895798
N-(2-chloro-5-methoxyphenyl)-2-oxo-1H-benzo[cd]indole-6-sulfonamide
CID 60588923
4-[1-hydroxy-1-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]ethyl]benzoic acid;2-oxo-1H-benzo[cd]indole-5-sulfonamide
CID 69015870

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]benzoic acid?
The IUPAC name of 3,5-dimethyl-2-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]benzoic acid (CID 52861291) is 3,5-dimethyl-2-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]benzoic acid.
What is the SMILES notation for 3,5-dimethyl-2-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]benzoic acid?
The canonical SMILES for 3,5-dimethyl-2-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]benzoic acid is Cc1cc(C)c(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)c(C(=O)O)c1.
What is the InChIKey of 3,5-dimethyl-2-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]benzoic acid?
The InChIKey is KELDIYVHLBFKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5S/c1-10-8-11(2)18(14(9-10)20(24)25)22-28(26,27)16-7-6-15-17-12(16)4-3-5-13(17)19(23)21-15/h3-9,22H,1-2H3,(H,21,23)(H,24,25).
What are the key properties of 3,5-dimethyl-2-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]benzoic acid?
3,5-dimethyl-2-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]benzoic acid has a molecular weight of 396.42 g/mol, XLogP of 3.52, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]benzoic acid is sourced from PubChem (CID 52861291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).