7-[3-[2-(4-nitrophenyl)ethenylsulfonylamino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

C21H26N2O7S — CID 54433260

IUPAC7-[3-[2-(4-nitrophenyl)ethenylsulfonylamino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESO=C(O)CCCC=CCC1C2CCC(O2)C1NS(=O)(=O)C=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H26N2O7S/c24-20(25)6-4-2-1-3-5-17-18-11-12-19(30-18)21(17)22-31(28,29)14-13-15-7-9-16(10-8-15)23(26)27/h1,3,7-10,13-14,17-19,21-22H,2,4-6,11-12H2,(H,24,25)
InChIKeyWIZFZBQVDFJSBE-UHFFFAOYSA-N
MW450.51 g/mol
LogP3.23
Rot. Bonds11

About 7-[3-[2-(4-nitrophenyl)ethenylsulfonylamino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

7-[3-[2-(4-nitrophenyl)ethenylsulfonylamino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (PubChem CID 54433260) has the molecular formula C21H26N2O7S and a molecular weight of 450.51 g/mol. Its IUPAC name is 7-[3-[2-(4-nitrophenyl)ethenylsulfonylamino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[3-[2-(4-nitrophenyl)ethenylsulfonylamino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
PubChem CID54433260
Molecular FormulaC21H26N2O7S
Molecular Weight450.51 g/mol
Exact Mass450.15
IUPAC Name7-[3-[2-(4-nitrophenyl)ethenylsulfonylamino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESO=C(O)CCCC=CCC1C2CCC(O2)C1NS(=O)(=O)C=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H26N2O7S/c24-20(25)6-4-2-1-3-5-17-18-11-12-19(30-18)21(17)22-31(28,29)14-13-15-7-9-16(10-8-15)23(26)27/h1,3,7-10,13-14,17-19,21-22H,2,4-6,11-12H2,(H,24,25)
InChIKeyWIZFZBQVDFJSBE-UHFFFAOYSA-N
XLogP3.23
TPSA135.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-[3-[2-(3-methylphenyl)ethenylsulfonylamino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54364479
7-[3-[2-(3-nitrophenyl)ethenylsulfonylamino]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoic acid
CID 54270773
(E)-7-[3-[[(E)-2-(3-iodophenyl)ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid
CID 18797971
7-[(1S,2S,3S,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54491700
(E)-7-[2-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid
CID 18798024
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
(Z)-7-[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70352333
7-[(1R,2R,3R,4S)-3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54038465
(Z)-7-[(1R,2R,3R,4S)-3-(pentylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70411698
7-[(1S,2S,3R,4R)-3-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54510753
(Z)-7-[(1R,2R,3S,4S)-3-(heptylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70411961

Frequently Asked Questions

What is the IUPAC name of 7-[3-[2-(4-nitrophenyl)ethenylsulfonylamino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The IUPAC name of 7-[3-[2-(4-nitrophenyl)ethenylsulfonylamino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (CID 54433260) is 7-[3-[2-(4-nitrophenyl)ethenylsulfonylamino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[3-[2-(4-nitrophenyl)ethenylsulfonylamino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The canonical SMILES for 7-[3-[2-(4-nitrophenyl)ethenylsulfonylamino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is O=C(O)CCCC=CCC1C2CCC(O2)C1NS(=O)(=O)C=Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 7-[3-[2-(4-nitrophenyl)ethenylsulfonylamino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The InChIKey is WIZFZBQVDFJSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O7S/c24-20(25)6-4-2-1-3-5-17-18-11-12-19(30-18)21(17)22-31(28,29)14-13-15-7-9-16(10-8-15)23(26)27/h1,3,7-10,13-14,17-19,21-22H,2,4-6,11-12H2,(H,24,25).
What are the key properties of 7-[3-[2-(4-nitrophenyl)ethenylsulfonylamino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
7-[3-[2-(4-nitrophenyl)ethenylsulfonylamino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid has a molecular weight of 450.51 g/mol, XLogP of 3.23, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[2-(4-nitrophenyl)ethenylsulfonylamino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 54433260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).