6-[3-[[(2,4-dichlorophenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hexa-2,4-dienoic acid

C21H25Cl2NO4S — CID 173238965

IUPAC6-[3-[[(2,4-dichlorophenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hexa-2,4-dienoic acid
SMILESO=C(O)C=CC=CCC1C2CCC(CC2)C1CNS(=O)(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H25Cl2NO4S/c22-16-10-11-20(19(23)12-16)29(27,28)24-13-18-15-8-6-14(7-9-15)17(18)4-2-1-3-5-21(25)26/h1-3,5,10-12,14-15,17-18,24H,4,6-9,13H2,(H,25,26)
InChIKeyPZDXWAXBQAKLHZ-UHFFFAOYSA-N
MW458.41 g/mol
LogP4.91
Rot. Bonds8

About 6-[3-[[(2,4-dichlorophenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hexa-2,4-dienoic acid

6-[3-[[(2,4-dichlorophenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hexa-2,4-dienoic acid (PubChem CID 173238965) has the molecular formula C21H25Cl2NO4S and a molecular weight of 458.41 g/mol. Its IUPAC name is 6-[3-[[(2,4-dichlorophenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hexa-2,4-dienoic acid.

Molecular Properties

Compound Name6-[3-[[(2,4-dichlorophenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hexa-2,4-dienoic acid
PubChem CID173238965
Molecular FormulaC21H25Cl2NO4S
Molecular Weight458.41 g/mol
Exact Mass457.09
IUPAC Name6-[3-[[(2,4-dichlorophenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hexa-2,4-dienoic acid
SMILESO=C(O)C=CC=CCC1C2CCC(CC2)C1CNS(=O)(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H25Cl2NO4S/c22-16-10-11-20(19(23)12-16)29(27,28)24-13-18-15-8-6-14(7-9-15)17(18)4-2-1-3-5-21(25)26/h1-3,5,10-12,14-15,17-18,24H,4,6-9,13H2,(H,25,26)
InChIKeyPZDXWAXBQAKLHZ-UHFFFAOYSA-N
XLogP4.91
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.41
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[[(2,4-dichlorophenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hexa-2,4-dienoic acid?
The IUPAC name of 6-[3-[[(2,4-dichlorophenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hexa-2,4-dienoic acid (CID 173238965) is 6-[3-[[(2,4-dichlorophenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hexa-2,4-dienoic acid.
What is the SMILES notation for 6-[3-[[(2,4-dichlorophenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hexa-2,4-dienoic acid?
The canonical SMILES for 6-[3-[[(2,4-dichlorophenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hexa-2,4-dienoic acid is O=C(O)C=CC=CCC1C2CCC(CC2)C1CNS(=O)(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 6-[3-[[(2,4-dichlorophenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hexa-2,4-dienoic acid?
The InChIKey is PZDXWAXBQAKLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2NO4S/c22-16-10-11-20(19(23)12-16)29(27,28)24-13-18-15-8-6-14(7-9-15)17(18)4-2-1-3-5-21(25)26/h1-3,5,10-12,14-15,17-18,24H,4,6-9,13H2,(H,25,26).
What are the key properties of 6-[3-[[(2,4-dichlorophenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hexa-2,4-dienoic acid?
6-[3-[[(2,4-dichlorophenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hexa-2,4-dienoic acid has a molecular weight of 458.41 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[(2,4-dichlorophenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hexa-2,4-dienoic acid is sourced from PubChem (CID 173238965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).