3-[[4-(acetylsulfamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C17H18N2O6S — CID 3679306

IUPAC3-[[4-(acetylsulfamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(=O)NS(=O)(=O)c1ccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)cc1
InChIInChI=1S/C17H18N2O6S/c1-9(20)19-26(24,25)13-6-4-12(5-7-13)18-16(21)14-10-2-3-11(8-10)15(14)17(22)23/h2-7,10-11,14-15H,8H2,1H3,(H,18,21)(H,19,20)(H,22,23)
InChIKeyUNDMIJOXJYGGOU-UHFFFAOYSA-N
MW378.41 g/mol
LogP0.97
Rot. Bonds5

About 3-[[4-(acetylsulfamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[[4-(acetylsulfamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 3679306) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is 3-[[4-(acetylsulfamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(acetylsulfamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID3679306
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC Name3-[[4-(acetylsulfamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(=O)NS(=O)(=O)c1ccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)cc1
InChIInChI=1S/C17H18N2O6S/c1-9(20)19-26(24,25)13-6-4-12(5-7-13)18-16(21)14-10-2-3-11(8-10)15(14)17(22)23/h2-7,10-11,14-15H,8H2,1H3,(H,18,21)(H,19,20)(H,22,23)
InChIKeyUNDMIJOXJYGGOU-UHFFFAOYSA-N
XLogP0.97
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(N-Phenylcarbamoyl)-5-norbornene-2-carboxylic acid
CID 300676
1-((4-Acetamidophenyl)sulfonamido)cyclohexane-1-carboxylic acid
CID 788631
bicyclo[2.2.1]hept-5-en-2-yl-N-{4-[(dimethylamino)sulfonyl]phenyl}carboxamide
CID 3485855
3-((4-Sulfamoylphenyl)carbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3133135
ethyl (1S,3R)-3-({[4-(acetylamino)phenyl]sulfonyl}amino)cyclohexanecarboxylate
CID 657995
2-{[4-(Piperidin-1-ylsulfonyl)anilino]carbonyl}cyclohexanecarboxylic acid
CID 1079847
2-({4-[(4-Methylpiperidin-1-yl)sulfonyl]anilino}carbonyl)cyclohexanecarboxylic acid
CID 1079853
7-(1-Methylethylidene)-3-(3-toluidinocarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3104488
3-(4-Acetylamino-benzenesulfonylamino)-cyclohexanecarboxylic acid ethyl ester
CID 3112773
2-((4-(n-(3,5-Dimethylphenyl)sulfamoyl)phenyl)carbamoyl)cyclohexane-1-carboxylic acid
CID 3605725
3-[4-(5-Sulfamoyl-[1,3,4]thiadiazol-2-ylsulfamoyl)-phenylcarbamoyl]-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 44338600
3-(3-Acetylamino-phenylcarbamoyl)-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3113534

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(acetylsulfamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[[4-(acetylsulfamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 3679306) is 3-[[4-(acetylsulfamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[[4-(acetylsulfamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[[4-(acetylsulfamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(=O)NS(=O)(=O)c1ccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)cc1.
What is the InChIKey of 3-[[4-(acetylsulfamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is UNDMIJOXJYGGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6S/c1-9(20)19-26(24,25)13-6-4-12(5-7-13)18-16(21)14-10-2-3-11(8-10)15(14)17(22)23/h2-7,10-11,14-15H,8H2,1H3,(H,18,21)(H,19,20)(H,22,23).
What are the key properties of 3-[[4-(acetylsulfamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[[4-(acetylsulfamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 378.41 g/mol, XLogP of 0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(acetylsulfamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 3679306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).