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

C15H16N2O5S — CID 3133135

IUPAC3-[(4-sulfamoylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESNS(=O)(=O)c1ccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)cc1
InChIInChI=1S/C15H16N2O5S/c16-23(21,22)11-5-3-10(4-6-11)17-14(18)12-8-1-2-9(7-8)13(12)15(19)20/h1-6,8-9,12-13H,7H2,(H,17,18)(H,19,20)(H2,16,21,22)
InChIKeyNZJMUKFUQIZYJB-UHFFFAOYSA-N
MW336.37 g/mol
LogP0.80
Rot. Bonds4

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

3-[(4-sulfamoylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 3133135) has the molecular formula C15H16N2O5S and a molecular weight of 336.37 g/mol. Its IUPAC name is 3-[(4-sulfamoylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-sulfamoylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID3133135
Molecular FormulaC15H16N2O5S
Molecular Weight336.37 g/mol
Exact Mass336.08
IUPAC Name3-[(4-sulfamoylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESNS(=O)(=O)c1ccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)cc1
InChIInChI=1S/C15H16N2O5S/c16-23(21,22)11-5-3-10(4-6-11)17-14(18)12-8-1-2-9(7-8)13(12)15(19)20/h1-6,8-9,12-13H,7H2,(H,17,18)(H,19,20)(H2,16,21,22)
InChIKeyNZJMUKFUQIZYJB-UHFFFAOYSA-N
XLogP0.80
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(Acetylamino)sulfonyl]anilino}carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3679306
2-{[4-(Piperidin-1-ylsulfonyl)anilino]carbonyl}cyclohexanecarboxylic acid
CID 1079847
2-({4-[(4-Methylpiperidin-1-yl)sulfonyl]anilino}carbonyl)cyclohexanecarboxylic acid
CID 1079853
2-((4-(n-(3,5-Dimethylphenyl)sulfamoyl)phenyl)carbamoyl)cyclohexane-1-carboxylic acid
CID 3605725
3-(3-Acetylamino-phenylcarbamoyl)-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3113534
2-[(4-{[Benzyl(methyl)amino]sulfonyl}anilino)carbonyl]cyclohexanecarboxylic acid
CID 4577795
3-[(4-Acetamidophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 315845
3-{[4-(Aminosulfonyl)anilino]carbonyl}-1,2,2-trimethyl-1-cyclopentanecarboxylic acid
CID 2878628
2-[2-(4-Sulfamoyl-phenylcarbamoyl)-ethyl]-pentanoic acid
CID 2897467

Frequently Asked Questions

What is the IUPAC name of 3-[(4-sulfamoylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(4-sulfamoylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 3133135) is 3-[(4-sulfamoylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-sulfamoylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(4-sulfamoylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is NS(=O)(=O)c1ccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)cc1.
What is the InChIKey of 3-[(4-sulfamoylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is NZJMUKFUQIZYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5S/c16-23(21,22)11-5-3-10(4-6-11)17-14(18)12-8-1-2-9(7-8)13(12)15(19)20/h1-6,8-9,12-13H,7H2,(H,17,18)(H,19,20)(H2,16,21,22).
What are the key properties of 3-[(4-sulfamoylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(4-sulfamoylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 336.37 g/mol, XLogP of 0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-sulfamoylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 3133135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).