6-[3-[[2-(3-bromophenyl)ethenylsulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid

C22H28BrNO4S — CID 54446789

IUPAC6-[3-[[2-(3-bromophenyl)ethenylsulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
SMILESO=C(O)CCCC=CC1C2CCC(C2)C1CNS(=O)(=O)C=Cc1cccc(Br)c1
InChIInChI=1S/C22H28BrNO4S/c23-19-6-4-5-16(13-19)11-12-29(27,28)24-15-21-18-10-9-17(14-18)20(21)7-2-1-3-8-22(25)26/h2,4-7,11-13,17-18,20-21,24H,1,3,8-10,14-15H2,(H,25,26)
InChIKeyWSBWALBENAQFCQ-UHFFFAOYSA-N
MW482.44 g/mol
LogP4.81
Rot. Bonds10

About 6-[3-[[2-(3-bromophenyl)ethenylsulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid

6-[3-[[2-(3-bromophenyl)ethenylsulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid (PubChem CID 54446789) has the molecular formula C22H28BrNO4S and a molecular weight of 482.44 g/mol. Its IUPAC name is 6-[3-[[2-(3-bromophenyl)ethenylsulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid.

Molecular Properties

Compound Name6-[3-[[2-(3-bromophenyl)ethenylsulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
PubChem CID54446789
Molecular FormulaC22H28BrNO4S
Molecular Weight482.44 g/mol
Exact Mass481.09
IUPAC Name6-[3-[[2-(3-bromophenyl)ethenylsulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
SMILESO=C(O)CCCC=CC1C2CCC(C2)C1CNS(=O)(=O)C=Cc1cccc(Br)c1
InChIInChI=1S/C22H28BrNO4S/c23-19-6-4-5-16(13-19)11-12-29(27,28)24-15-21-18-10-9-17(14-18)20(21)7-2-1-3-8-22(25)26/h2,4-7,11-13,17-18,20-21,24H,1,3,8-10,14-15H2,(H,25,26)
InChIKeyWSBWALBENAQFCQ-UHFFFAOYSA-N
XLogP4.81
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.44
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[3-[[2-(3-bromophenyl)ethenylsulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid with MolForge

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Related Compounds

(E)-6-[3-[[[(E)-2-(3-methylphenyl)ethenyl]sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
CID 18798057
(Z)-6-[(1R,2R,3S,4S)-3-[(3-bromophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
CID 139764636
7-[3-[2-(3-bromophenyl)ethenylsulfonylamino]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoic acid
CID 54103016
(Z)-6-[(1R,2R,3S,4S)-3-[[(3,4-difluorophenyl)sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
CID 142042433
(Z)-6-[(1R,2R,3S,4S)-3-[[(2,5-difluorophenyl)sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
CID 142042416
(Z)-6-[(1S,2R,3S,4R)-3-[3-(4-bromo-2-methylphenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
CID 59956748
(E)-7-[3-[[(E)-2-(3-iodophenyl)ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid
CID 18797971
4-bromo-N-[[3-[(Z)-6-hydroxyhex-1-enyl]-2-bicyclo[2.2.1]heptanyl]methyl]benzenesulfonamide
CID 70396543
(E)-6-[3-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylamino]cyclopentyl]hex-5-enoic acid
CID 18798070
(Z)-6-[(2R)-3-[[(4-chloro-2-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid
CID 155289788
N-(2-aminoethyl)-2-(3-bromophenyl)ethenesulfonamide
CID 127265568
7-[3-[2-(3-chlorophenyl)ethenylsulfonylamino]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoic acid
CID 54264972

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[2-(3-bromophenyl)ethenylsulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid?
The IUPAC name of 6-[3-[[2-(3-bromophenyl)ethenylsulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid (CID 54446789) is 6-[3-[[2-(3-bromophenyl)ethenylsulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid.
What is the SMILES notation for 6-[3-[[2-(3-bromophenyl)ethenylsulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid?
The canonical SMILES for 6-[3-[[2-(3-bromophenyl)ethenylsulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid is O=C(O)CCCC=CC1C2CCC(C2)C1CNS(=O)(=O)C=Cc1cccc(Br)c1.
What is the InChIKey of 6-[3-[[2-(3-bromophenyl)ethenylsulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid?
The InChIKey is WSBWALBENAQFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrNO4S/c23-19-6-4-5-16(13-19)11-12-29(27,28)24-15-21-18-10-9-17(14-18)20(21)7-2-1-3-8-22(25)26/h2,4-7,11-13,17-18,20-21,24H,1,3,8-10,14-15H2,(H,25,26).
What are the key properties of 6-[3-[[2-(3-bromophenyl)ethenylsulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid?
6-[3-[[2-(3-bromophenyl)ethenylsulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid has a molecular weight of 482.44 g/mol, XLogP of 4.81, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[2-(3-bromophenyl)ethenylsulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid is sourced from PubChem (CID 54446789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).