7-[3-[2-(3-nitrophenyl)ethenylsulfonylamino]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoic acid

C22H26N2O6S — CID 54270773

IUPAC7-[3-[2-(3-nitrophenyl)ethenylsulfonylamino]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CCC1C2C=CC(C2)C1NS(=O)(=O)C=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H26N2O6S/c25-21(26)9-4-2-1-3-8-20-17-10-11-18(15-17)22(20)23-31(29,30)13-12-16-6-5-7-19(14-16)24(27)28/h1,3,5-7,10-14,17-18,20,22-23H,2,4,8-9,15H2,(H,25,26)
InChIKeyRJYMSVMGZXEYNC-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.88
Rot. Bonds11

About 7-[3-[2-(3-nitrophenyl)ethenylsulfonylamino]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoic acid

7-[3-[2-(3-nitrophenyl)ethenylsulfonylamino]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoic acid (PubChem CID 54270773) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is 7-[3-[2-(3-nitrophenyl)ethenylsulfonylamino]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[3-[2-(3-nitrophenyl)ethenylsulfonylamino]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoic acid
PubChem CID54270773
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC Name7-[3-[2-(3-nitrophenyl)ethenylsulfonylamino]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CCC1C2C=CC(C2)C1NS(=O)(=O)C=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H26N2O6S/c25-21(26)9-4-2-1-3-8-20-17-10-11-18(15-17)22(20)23-31(29,30)13-12-16-6-5-7-19(14-16)24(27)28/h1,3,5-7,10-14,17-18,20,22-23H,2,4,8-9,15H2,(H,25,26)
InChIKeyRJYMSVMGZXEYNC-UHFFFAOYSA-N
XLogP3.88
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-bromophenyl)ethenylsulfonylamino]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoic acid
CID 54103016
7-[3-[2-(3-chlorophenyl)ethenylsulfonylamino]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoic acid
CID 54264972
7-[3-[2-(4-nitrophenyl)ethenylsulfonylamino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54433260
(E)-7-[3-[[(E)-2-(3-iodophenyl)ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid
CID 18797971
(Z)-7-[6,6-dimethyl-3-[2-(3-methylphenyl)ethenylsulfonylamino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 67705181
(E)-6-[3-[[[(E)-2-(3-methylphenyl)ethenyl]sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
CID 18798057
1-hex-1-enyl-3-nitrobenzene
CID 54569294
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
3-(3-nitrophenyl)prop-2-en-1-ol
CID 53401716
N-(3-nitrophenyl)-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
CID 9410934
6-[3-[2-(4-iodophenyl)ethenylsulfonylamino]cyclopentyl]hex-5-enoic acid
CID 54270461
8-(3-nitrophenyl)octanoic acid
CID 57120738

Frequently Asked Questions

What is the IUPAC name of 7-[3-[2-(3-nitrophenyl)ethenylsulfonylamino]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoic acid?
The IUPAC name of 7-[3-[2-(3-nitrophenyl)ethenylsulfonylamino]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoic acid (CID 54270773) is 7-[3-[2-(3-nitrophenyl)ethenylsulfonylamino]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoic acid.
What is the SMILES notation for 7-[3-[2-(3-nitrophenyl)ethenylsulfonylamino]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoic acid?
The canonical SMILES for 7-[3-[2-(3-nitrophenyl)ethenylsulfonylamino]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoic acid is O=C(O)CCCC=CCC1C2C=CC(C2)C1NS(=O)(=O)C=Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 7-[3-[2-(3-nitrophenyl)ethenylsulfonylamino]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoic acid?
The InChIKey is RJYMSVMGZXEYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6S/c25-21(26)9-4-2-1-3-8-20-17-10-11-18(15-17)22(20)23-31(29,30)13-12-16-6-5-7-19(14-16)24(27)28/h1,3,5-7,10-14,17-18,20,22-23H,2,4,8-9,15H2,(H,25,26).
What are the key properties of 7-[3-[2-(3-nitrophenyl)ethenylsulfonylamino]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoic acid?
7-[3-[2-(3-nitrophenyl)ethenylsulfonylamino]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoic acid has a molecular weight of 446.53 g/mol, XLogP of 3.88, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[2-(3-nitrophenyl)ethenylsulfonylamino]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoic acid is sourced from PubChem (CID 54270773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).