4-[[3-(4-carboxybut-2-enyl)-2-bicyclo[2.2.1]heptanyl]sulfamoyl]benzoic acid

C19H23NO6S — CID 54196660

IUPAC4-[[3-(4-carboxybut-2-enyl)-2-bicyclo[2.2.1]heptanyl]sulfamoyl]benzoic acid
SMILESO=C(O)CC=CCC1C2CCC(C2)C1NS(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H23NO6S/c21-17(22)4-2-1-3-16-13-5-6-14(11-13)18(16)20-27(25,26)15-9-7-12(8-10-15)19(23)24/h1-2,7-10,13-14,16,18,20H,3-6,11H2,(H,21,22)(H,23,24)
InChIKeyPMHHKGKSYOXRIB-UHFFFAOYSA-N
MW393.46 g/mol
LogP2.50
Rot. Bonds8

About 4-[[3-(4-carboxybut-2-enyl)-2-bicyclo[2.2.1]heptanyl]sulfamoyl]benzoic acid

4-[[3-(4-carboxybut-2-enyl)-2-bicyclo[2.2.1]heptanyl]sulfamoyl]benzoic acid (PubChem CID 54196660) has the molecular formula C19H23NO6S and a molecular weight of 393.46 g/mol. Its IUPAC name is 4-[[3-(4-carboxybut-2-enyl)-2-bicyclo[2.2.1]heptanyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-(4-carboxybut-2-enyl)-2-bicyclo[2.2.1]heptanyl]sulfamoyl]benzoic acid
PubChem CID54196660
Molecular FormulaC19H23NO6S
Molecular Weight393.46 g/mol
Exact Mass393.12
IUPAC Name4-[[3-(4-carboxybut-2-enyl)-2-bicyclo[2.2.1]heptanyl]sulfamoyl]benzoic acid
SMILESO=C(O)CC=CCC1C2CCC(C2)C1NS(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H23NO6S/c21-17(22)4-2-1-3-16-13-5-6-14(11-13)18(16)20-27(25,26)15-9-7-12(8-10-15)19(23)24/h1-2,7-10,13-14,16,18,20H,3-6,11H2,(H,21,22)(H,23,24)
InChIKeyPMHHKGKSYOXRIB-UHFFFAOYSA-N
XLogP2.50
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[3-(4-carboxybut-2-enyl)-2-bicyclo[2.2.1]heptanyl]sulfamoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide
CID 14391833
(Z)-7-[(1S,2R,3R,4R)-3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 10928987
(Z)-7-[(1S,2R,3R,4R)-3-[(2-phenyl-1H-indol-6-yl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 10767455
4-methyl-N-[(1S,2S,3S,4R)-3-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide
CID 67870858
methyl (Z)-7-[(1S,2R,3R,4R)-3-[[4-[2-(2-nitrophenyl)ethynyl]phenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate
CID 11060544
4-(dicyclopropylmethylsulfamoyl)benzoic acid
CID 60715455
(Z)-7-[(1R,2R,3R,4S)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 58697859
4-(cyclobutylmethylsulfamoyl)benzoic acid
CID 43275322
4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoic acid
CID 2858778
(Z)-7-[(1R,2R,5S)-2-fluoro-5-[(4-fluorophenyl)sulfonylamino]cyclopentyl]hept-5-enoic acid
CID 15018459
(Z)-7-[(1S,2R,3R,4R)-3-[(2-hydroxydibenzofuran-3-yl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 10939814
4-amino-N-(3-tricyclo[3.2.1.02,4]octanyl)benzenesulfonamide
CID 104600135

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-carboxybut-2-enyl)-2-bicyclo[2.2.1]heptanyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-[[3-(4-carboxybut-2-enyl)-2-bicyclo[2.2.1]heptanyl]sulfamoyl]benzoic acid (CID 54196660) is 4-[[3-(4-carboxybut-2-enyl)-2-bicyclo[2.2.1]heptanyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[[3-(4-carboxybut-2-enyl)-2-bicyclo[2.2.1]heptanyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-[[3-(4-carboxybut-2-enyl)-2-bicyclo[2.2.1]heptanyl]sulfamoyl]benzoic acid is O=C(O)CC=CCC1C2CCC(C2)C1NS(=O)(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[3-(4-carboxybut-2-enyl)-2-bicyclo[2.2.1]heptanyl]sulfamoyl]benzoic acid?
The InChIKey is PMHHKGKSYOXRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO6S/c21-17(22)4-2-1-3-16-13-5-6-14(11-13)18(16)20-27(25,26)15-9-7-12(8-10-15)19(23)24/h1-2,7-10,13-14,16,18,20H,3-6,11H2,(H,21,22)(H,23,24).
What are the key properties of 4-[[3-(4-carboxybut-2-enyl)-2-bicyclo[2.2.1]heptanyl]sulfamoyl]benzoic acid?
4-[[3-(4-carboxybut-2-enyl)-2-bicyclo[2.2.1]heptanyl]sulfamoyl]benzoic acid has a molecular weight of 393.46 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-carboxybut-2-enyl)-2-bicyclo[2.2.1]heptanyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 54196660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).