(E)-7-[2-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid

C21H28BrNO4S — CID 18798024

IUPAC(E)-7-[2-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C/CC1CCCCC1NS(=O)(=O)/C=C/c1ccc(Br)cc1
InChIInChI=1S/C21H28BrNO4S/c22-19-13-11-17(12-14-19)15-16-28(26,27)23-20-9-6-5-8-18(20)7-3-1-2-4-10-21(24)25/h1,3,11-16,18,20,23H,2,4-10H2,(H,24,25)/b3-1+,16-15+
InChIKeyRTEUKEBMKABLRA-QWSXNCAZSA-N
MW470.43 g/mol
LogP5.10
Rot. Bonds10

About (E)-7-[2-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid

(E)-7-[2-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid (PubChem CID 18798024) has the molecular formula C21H28BrNO4S and a molecular weight of 470.43 g/mol. Its IUPAC name is (E)-7-[2-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-7-[2-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid
PubChem CID18798024
Molecular FormulaC21H28BrNO4S
Molecular Weight470.43 g/mol
Exact Mass469.09
IUPAC Name(E)-7-[2-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C/CC1CCCCC1NS(=O)(=O)/C=C/c1ccc(Br)cc1
InChIInChI=1S/C21H28BrNO4S/c22-19-13-11-17(12-14-19)15-16-28(26,27)23-20-9-6-5-8-18(20)7-3-1-2-4-10-21(24)25/h1,3,11-16,18,20,23H,2,4-10H2,(H,24,25)/b3-1+,16-15+
InChIKeyRTEUKEBMKABLRA-QWSXNCAZSA-N
XLogP5.10
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.43
LogP ≤ 55.10
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 (E)-7-[2-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylamino]cyclohexyl]hept-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

(E)-7-[2-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylamino]cyclopentyl]hept-5-enoic acid
CID 18798004
(E)-7-[2-[[(E)-2-(3-fluorophenyl)ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid
CID 18797878
7-[2-[2-(3-methylphenyl)ethenylsulfonylamino]cyclopentyl]hept-5-enoic acid
CID 54408023
(E)-6-[3-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylamino]cyclopentyl]hex-5-enoic acid
CID 18798070
(E)-7-[2-(naphthalen-2-ylsulfonylamino)cyclohexyl]hept-5-enoic acid
CID 18797896
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
N-(2-ethylcyclohexyl)-2-(4-methylphenyl)ethenesulfonamide
CID 76866069
7-[3-[2-(4-nitrophenyl)ethenylsulfonylamino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54433260
7-[3-[2-(3-bromophenyl)ethenylsulfonylamino]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoic acid
CID 54103016
6-[3-[2-(4-iodophenyl)ethenylsulfonylamino]cyclopentyl]hex-5-enoic acid
CID 54270461
(E)-6-[3-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]cyclopentyl]hex-5-enoic acid
CID 18798010

Frequently Asked Questions

What is the IUPAC name of (E)-7-[2-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid?
The IUPAC name of (E)-7-[2-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid (CID 18798024) is (E)-7-[2-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid.
What is the SMILES notation for (E)-7-[2-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid?
The canonical SMILES for (E)-7-[2-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid is O=C(O)CCC/C=C/CC1CCCCC1NS(=O)(=O)/C=C/c1ccc(Br)cc1.
What is the InChIKey of (E)-7-[2-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid?
The InChIKey is RTEUKEBMKABLRA-QWSXNCAZSA-N. The full InChI is InChI=1S/C21H28BrNO4S/c22-19-13-11-17(12-14-19)15-16-28(26,27)23-20-9-6-5-8-18(20)7-3-1-2-4-10-21(24)25/h1,3,11-16,18,20,23H,2,4-10H2,(H,24,25)/b3-1+,16-15+.
What are the key properties of (E)-7-[2-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid?
(E)-7-[2-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid has a molecular weight of 470.43 g/mol, XLogP of 5.10, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[2-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid is sourced from PubChem (CID 18798024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).