6-[(1R,2R,4S)-6-[(4-bromophenoxy)sulfinylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid

C20H26BrNO4S — CID 54140532

IUPAC6-[(1R,2R,4S)-6-[(4-bromophenoxy)sulfinylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid
SMILESO=C(O)CCCC=C[C@H]1C[C@@H]2CC[C@H]1C(NS(=O)Oc1ccc(Br)cc1)C2
InChIInChI=1S/C20H26BrNO4S/c21-16-7-9-17(10-8-16)26-27(25)22-19-13-14-6-11-18(19)15(12-14)4-2-1-3-5-20(23)24/h2,4,7-10,14-15,18-19,22H,1,3,5-6,11-13H2,(H,23,24)/t14-,15-,18+,19?,27?/m0/s1
InChIKeyOATSVPYEZZBHPT-UZTISAGLSA-N
MW456.40 g/mol
LogP4.61
Rot. Bonds9

About 6-[(1R,2R,4S)-6-[(4-bromophenoxy)sulfinylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid

6-[(1R,2R,4S)-6-[(4-bromophenoxy)sulfinylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid (PubChem CID 54140532) has the molecular formula C20H26BrNO4S and a molecular weight of 456.40 g/mol. Its IUPAC name is 6-[(1R,2R,4S)-6-[(4-bromophenoxy)sulfinylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid.

Molecular Properties

Compound Name6-[(1R,2R,4S)-6-[(4-bromophenoxy)sulfinylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid
PubChem CID54140532
Molecular FormulaC20H26BrNO4S
Molecular Weight456.40 g/mol
Exact Mass455.08
IUPAC Name6-[(1R,2R,4S)-6-[(4-bromophenoxy)sulfinylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid
SMILESO=C(O)CCCC=C[C@H]1C[C@@H]2CC[C@H]1C(NS(=O)Oc1ccc(Br)cc1)C2
InChIInChI=1S/C20H26BrNO4S/c21-16-7-9-17(10-8-16)26-27(25)22-19-13-14-6-11-18(19)15(12-14)4-2-1-3-5-20(23)24/h2,4,7-10,14-15,18-19,22H,1,3,5-6,11-13H2,(H,23,24)/t14-,15-,18+,19?,27?/m0/s1
InChIKeyOATSVPYEZZBHPT-UZTISAGLSA-N
XLogP4.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.40
LogP ≤ 54.61
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 6-[(1R,2R,4S)-6-[(4-bromophenoxy)sulfinylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(1S,2S,5R)-3-[(4-bromophenoxy)sulfinylamino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 54256851
6-[6-[2-(4-iodophenyl)ethenylsulfonylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid
CID 54400707
(E)-6-(4-bromophenyl)hex-5-enoic acid
CID 14939379
(E)-6-[3-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylamino]cyclopentyl]hex-5-enoic acid
CID 18798070
(E)-7-[2-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid
CID 18798024
(Z)-7-(2-bicyclo[2.2.1]heptanyl)hept-5-enoic acid
CID 70511264
(Z)-6-[2-(5-phenylpentyl)cyclopentyl]hex-5-enoic acid
CID 144709528
(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-bromophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
CID 139764636
(Z)-6-[(1R,3S)-3-[(4-bromophenyl)sulfonylamino]cyclopentyl]hex-5-enamide
CID 139697175
(Z)-6-[(1R,6S)-6-[[(2,4,6-trimethylphenyl)methylamino]methyl]cyclohex-3-en-1-yl]hex-5-enoic acid
CID 59956854
7-[(1R,2R)-2-(7-methylocta-1,6-dienyl)-5-oxocyclopentyl]hept-5-enoic acid
CID 57217500

Frequently Asked Questions

What is the IUPAC name of 6-[(1R,2R,4S)-6-[(4-bromophenoxy)sulfinylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid?
The IUPAC name of 6-[(1R,2R,4S)-6-[(4-bromophenoxy)sulfinylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid (CID 54140532) is 6-[(1R,2R,4S)-6-[(4-bromophenoxy)sulfinylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid.
What is the SMILES notation for 6-[(1R,2R,4S)-6-[(4-bromophenoxy)sulfinylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid?
The canonical SMILES for 6-[(1R,2R,4S)-6-[(4-bromophenoxy)sulfinylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid is O=C(O)CCCC=C[C@H]1C[C@@H]2CC[C@H]1C(NS(=O)Oc1ccc(Br)cc1)C2.
What is the InChIKey of 6-[(1R,2R,4S)-6-[(4-bromophenoxy)sulfinylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid?
The InChIKey is OATSVPYEZZBHPT-UZTISAGLSA-N. The full InChI is InChI=1S/C20H26BrNO4S/c21-16-7-9-17(10-8-16)26-27(25)22-19-13-14-6-11-18(19)15(12-14)4-2-1-3-5-20(23)24/h2,4,7-10,14-15,18-19,22H,1,3,5-6,11-13H2,(H,23,24)/t14-,15-,18+,19?,27?/m0/s1.
What are the key properties of 6-[(1R,2R,4S)-6-[(4-bromophenoxy)sulfinylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid?
6-[(1R,2R,4S)-6-[(4-bromophenoxy)sulfinylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid has a molecular weight of 456.40 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,2R,4S)-6-[(4-bromophenoxy)sulfinylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid is sourced from PubChem (CID 54140532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).