7-[3-[2-(3-methylphenyl)ethenylsulfonylamino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

C22H29NO5S — CID 54364479

IUPAC7-[3-[2-(3-methylphenyl)ethenylsulfonylamino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCc1cccc(C=CS(=O)(=O)NC2C3CCC(O3)C2CC=CCCCC(=O)O)c1
InChIInChI=1S/C22H29NO5S/c1-16-7-6-8-17(15-16)13-14-29(26,27)23-22-18(19-11-12-20(22)28-19)9-4-2-3-5-10-21(24)25/h2,4,6-8,13-15,18-20,22-23H,3,5,9-12H2,1H3,(H,24,25)
InChIKeyUOUSIDMUCUEZTP-UHFFFAOYSA-N
MW419.54 g/mol
LogP3.63
Rot. Bonds10

About 7-[3-[2-(3-methylphenyl)ethenylsulfonylamino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

7-[3-[2-(3-methylphenyl)ethenylsulfonylamino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (PubChem CID 54364479) has the molecular formula C22H29NO5S and a molecular weight of 419.54 g/mol. Its IUPAC name is 7-[3-[2-(3-methylphenyl)ethenylsulfonylamino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[3-[2-(3-methylphenyl)ethenylsulfonylamino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
PubChem CID54364479
Molecular FormulaC22H29NO5S
Molecular Weight419.54 g/mol
Exact Mass419.18
IUPAC Name7-[3-[2-(3-methylphenyl)ethenylsulfonylamino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCc1cccc(C=CS(=O)(=O)NC2C3CCC(O3)C2CC=CCCCC(=O)O)c1
InChIInChI=1S/C22H29NO5S/c1-16-7-6-8-17(15-16)13-14-29(26,27)23-22-18(19-11-12-20(22)28-19)9-4-2-3-5-10-21(24)25/h2,4,6-8,13-15,18-20,22-23H,3,5,9-12H2,1H3,(H,24,25)
InChIKeyUOUSIDMUCUEZTP-UHFFFAOYSA-N
XLogP3.63
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[3-[2-(4-nitrophenyl)ethenylsulfonylamino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54433260
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
(E)-7-[3-[[(E)-2-(3-iodophenyl)ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid
CID 18797971
7-[3-[2-(3-chlorophenyl)ethenylsulfonylamino]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoic acid
CID 54264972
7-[3-[2-(3-bromophenyl)ethenylsulfonylamino]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoic acid
CID 54103016
7-[(1S,2S,3S,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54491700
(E)-6-[3-[[[(E)-2-(3-methylphenyl)ethenyl]sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
CID 18798057
7-[3-[2-(3-nitrophenyl)ethenylsulfonylamino]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoic acid
CID 54270773
(E)-7-[2-[[(E)-2-(3-fluorophenyl)ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid
CID 18797878
(Z)-7-[(1R,2R,3R,4S)-3-(pentylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70411698
7-[(1R,2R,3R,4S)-3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54038465

Frequently Asked Questions

What is the IUPAC name of 7-[3-[2-(3-methylphenyl)ethenylsulfonylamino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The IUPAC name of 7-[3-[2-(3-methylphenyl)ethenylsulfonylamino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (CID 54364479) is 7-[3-[2-(3-methylphenyl)ethenylsulfonylamino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[3-[2-(3-methylphenyl)ethenylsulfonylamino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The canonical SMILES for 7-[3-[2-(3-methylphenyl)ethenylsulfonylamino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is Cc1cccc(C=CS(=O)(=O)NC2C3CCC(O3)C2CC=CCCCC(=O)O)c1.
What is the InChIKey of 7-[3-[2-(3-methylphenyl)ethenylsulfonylamino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The InChIKey is UOUSIDMUCUEZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO5S/c1-16-7-6-8-17(15-16)13-14-29(26,27)23-22-18(19-11-12-20(22)28-19)9-4-2-3-5-10-21(24)25/h2,4,6-8,13-15,18-20,22-23H,3,5,9-12H2,1H3,(H,24,25).
What are the key properties of 7-[3-[2-(3-methylphenyl)ethenylsulfonylamino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
7-[3-[2-(3-methylphenyl)ethenylsulfonylamino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid has a molecular weight of 419.54 g/mol, XLogP of 3.63, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[2-(3-methylphenyl)ethenylsulfonylamino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 54364479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).