(E)-6-[3-[[[(E)-2-(3-methylphenyl)ethenyl]sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid

C23H31NO4S — CID 18798057

IUPAC(E)-6-[3-[[[(E)-2-(3-methylphenyl)ethenyl]sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
SMILESCc1cccc(/C=C/S(=O)(=O)NCC2C3CCC(C3)C2/C=C/CCCC(=O)O)c1
InChIInChI=1S/C23H31NO4S/c1-17-6-5-7-18(14-17)12-13-29(27,28)24-16-22-20-11-10-19(15-20)21(22)8-3-2-4-9-23(25)26/h3,5-8,12-14,19-22,24H,2,4,9-11,15-16H2,1H3,(H,25,26)/b8-3+,13-12+
InChIKeyUWMUIGMBKVDPNT-PJGOPNSOSA-N
MW417.57 g/mol
LogP4.36
Rot. Bonds10

About (E)-6-[3-[[[(E)-2-(3-methylphenyl)ethenyl]sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid

(E)-6-[3-[[[(E)-2-(3-methylphenyl)ethenyl]sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid (PubChem CID 18798057) has the molecular formula C23H31NO4S and a molecular weight of 417.57 g/mol. Its IUPAC name is (E)-6-[3-[[[(E)-2-(3-methylphenyl)ethenyl]sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid.

Molecular Properties

Compound Name(E)-6-[3-[[[(E)-2-(3-methylphenyl)ethenyl]sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
PubChem CID18798057
Molecular FormulaC23H31NO4S
Molecular Weight417.57 g/mol
Exact Mass417.20
IUPAC Name(E)-6-[3-[[[(E)-2-(3-methylphenyl)ethenyl]sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
SMILESCc1cccc(/C=C/S(=O)(=O)NCC2C3CCC(C3)C2/C=C/CCCC(=O)O)c1
InChIInChI=1S/C23H31NO4S/c1-17-6-5-7-18(14-17)12-13-29(27,28)24-16-22-20-11-10-19(15-20)21(22)8-3-2-4-9-23(25)26/h3,5-8,12-14,19-22,24H,2,4,9-11,15-16H2,1H3,(H,25,26)/b8-3+,13-12+
InChIKeyUWMUIGMBKVDPNT-PJGOPNSOSA-N
XLogP4.36
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.57
LogP ≤ 54.36
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 (E)-6-[3-[[[(E)-2-(3-methylphenyl)ethenyl]sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

6-[3-[[2-(3-bromophenyl)ethenylsulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
CID 54446789
7-[3-[2-(3-methylphenyl)ethenylsulfonylamino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54364479
(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
7-[2-[2-(3-methylphenyl)ethenylsulfonylamino]cyclopentyl]hept-5-enoic acid
CID 54408023
(Z)-7-[6,6-dimethyl-3-[2-(3-methylphenyl)ethenylsulfonylamino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 67705181
(Z)-6-[(2R)-3-[[(4-chloro-2-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid
CID 155289788
(E)-7-[3-[[(E)-2-(3-iodophenyl)ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid
CID 18797971
(Z)-6-[(1R,2R,3S,4S)-3-[(3-bromophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
CID 139764636
(Z)-6-[(1R,2R,3S,4S)-3-[3-(4-chloro-2,6-dimethylphenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
CID 91602449
(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
(Z)-6-[(1R,2R,3S,4S)-3-[3-(2,4,6-trichlorophenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
CID 91255961

Frequently Asked Questions

What is the IUPAC name of (E)-6-[3-[[[(E)-2-(3-methylphenyl)ethenyl]sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid?
The IUPAC name of (E)-6-[3-[[[(E)-2-(3-methylphenyl)ethenyl]sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid (CID 18798057) is (E)-6-[3-[[[(E)-2-(3-methylphenyl)ethenyl]sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid.
What is the SMILES notation for (E)-6-[3-[[[(E)-2-(3-methylphenyl)ethenyl]sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid?
The canonical SMILES for (E)-6-[3-[[[(E)-2-(3-methylphenyl)ethenyl]sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid is Cc1cccc(/C=C/S(=O)(=O)NCC2C3CCC(C3)C2/C=C/CCCC(=O)O)c1.
What is the InChIKey of (E)-6-[3-[[[(E)-2-(3-methylphenyl)ethenyl]sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid?
The InChIKey is UWMUIGMBKVDPNT-PJGOPNSOSA-N. The full InChI is InChI=1S/C23H31NO4S/c1-17-6-5-7-18(14-17)12-13-29(27,28)24-16-22-20-11-10-19(15-20)21(22)8-3-2-4-9-23(25)26/h3,5-8,12-14,19-22,24H,2,4,9-11,15-16H2,1H3,(H,25,26)/b8-3+,13-12+.
What are the key properties of (E)-6-[3-[[[(E)-2-(3-methylphenyl)ethenyl]sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid?
(E)-6-[3-[[[(E)-2-(3-methylphenyl)ethenyl]sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid has a molecular weight of 417.57 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[3-[[[(E)-2-(3-methylphenyl)ethenyl]sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid is sourced from PubChem (CID 18798057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).