4-[(E)-(1-methyl-4-oxoimidazolidin-2-ylidene)amino]sulfonylbenzoic acid

C11H11N3O5S — CID 135882366

IUPAC4-[(E)-(1-methyl-4-oxoimidazolidin-2-ylidene)amino]sulfonylbenzoic acid
SMILESCN1CC(=O)N/C1=N\S(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C11H11N3O5S/c1-14-6-9(15)12-11(14)13-20(18,19)8-4-2-7(3-5-8)10(16)17/h2-5H,6H2,1H3,(H,16,17)(H,12,13,15)
InChIKeyZJWBROMOBWTWDQ-UHFFFAOYSA-N
MW297.29 g/mol
LogP-0.51
Rot. Bonds3

About 4-[(E)-(1-methyl-4-oxoimidazolidin-2-ylidene)amino]sulfonylbenzoic acid

4-[(E)-(1-methyl-4-oxoimidazolidin-2-ylidene)amino]sulfonylbenzoic acid (PubChem CID 135882366) has the molecular formula C11H11N3O5S and a molecular weight of 297.29 g/mol. Its IUPAC name is 4-[(E)-(1-methyl-4-oxoimidazolidin-2-ylidene)amino]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-[(E)-(1-methyl-4-oxoimidazolidin-2-ylidene)amino]sulfonylbenzoic acid
PubChem CID135882366
Molecular FormulaC11H11N3O5S
Molecular Weight297.29 g/mol
Exact Mass297.04
IUPAC Name4-[(E)-(1-methyl-4-oxoimidazolidin-2-ylidene)amino]sulfonylbenzoic acid
SMILESCN1CC(=O)N/C1=N\S(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C11H11N3O5S/c1-14-6-9(15)12-11(14)13-20(18,19)8-4-2-7(3-5-8)10(16)17/h2-5H,6H2,1H3,(H,16,17)(H,12,13,15)
InChIKeyZJWBROMOBWTWDQ-UHFFFAOYSA-N
XLogP-0.51
TPSA116.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Carboxytolbutamide
CID 159651
4-[(3-Oxopiperazin-1-yl)sulfonyl]benzoic acid
CID 16768478
4-[Ethyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]-3-fluorobenzoic acid
CID 79177218
4-[(2-Amino-2-oxoethyl)-propan-2-ylsulfamoyl]-3-fluorobenzoic acid
CID 79177219
4-[[2-(Ethylamino)-2-oxoethyl]-methylsulfamoyl]-3-fluorobenzoic acid
CID 79177661
4-[[2-(Dimethylamino)-2-oxoethyl]-methylsulfamoyl]-3-fluorobenzoic acid
CID 79180390
4-[[2-(Dimethylamino)-2-oxoethyl]sulfamoyl]-3-fluorobenzoic acid
CID 79186776
4-[(2-Amino-2-oxoethyl)-methylsulfamoyl]-3-fluorobenzoic acid
CID 79186996
3-Fluoro-4-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 79187069
4-[[2-(Ethylamino)-2-oxoethyl]sulfamoyl]-3-fluorobenzoic acid
CID 79187428
3-Fluoro-4-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 79187843
4-[2-(Carbamoylamino)ethylsulfamoyl]-3-fluorobenzoic acid
CID 83116387

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(1-methyl-4-oxoimidazolidin-2-ylidene)amino]sulfonylbenzoic acid?
The IUPAC name of 4-[(E)-(1-methyl-4-oxoimidazolidin-2-ylidene)amino]sulfonylbenzoic acid (CID 135882366) is 4-[(E)-(1-methyl-4-oxoimidazolidin-2-ylidene)amino]sulfonylbenzoic acid.
What is the SMILES notation for 4-[(E)-(1-methyl-4-oxoimidazolidin-2-ylidene)amino]sulfonylbenzoic acid?
The canonical SMILES for 4-[(E)-(1-methyl-4-oxoimidazolidin-2-ylidene)amino]sulfonylbenzoic acid is CN1CC(=O)N/C1=N\S(=O)(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-(1-methyl-4-oxoimidazolidin-2-ylidene)amino]sulfonylbenzoic acid?
The InChIKey is ZJWBROMOBWTWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O5S/c1-14-6-9(15)12-11(14)13-20(18,19)8-4-2-7(3-5-8)10(16)17/h2-5H,6H2,1H3,(H,16,17)(H,12,13,15).
What are the key properties of 4-[(E)-(1-methyl-4-oxoimidazolidin-2-ylidene)amino]sulfonylbenzoic acid?
4-[(E)-(1-methyl-4-oxoimidazolidin-2-ylidene)amino]sulfonylbenzoic acid has a molecular weight of 297.29 g/mol, XLogP of -0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(1-methyl-4-oxoimidazolidin-2-ylidene)amino]sulfonylbenzoic acid is sourced from PubChem (CID 135882366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).