(E)-6-[3-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylamino]cyclopentyl]hex-5-enoic acid

C19H24BrNO4S — CID 18798070

IUPAC(E)-6-[3-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylamino]cyclopentyl]hex-5-enoic acid
SMILESO=C(O)CCC/C=C/C1CCC(NS(=O)(=O)/C=C/c2ccc(Br)cc2)C1
InChIInChI=1S/C19H24BrNO4S/c20-17-9-6-15(7-10-17)12-13-26(24,25)21-18-11-8-16(14-18)4-2-1-3-5-19(22)23/h2,4,6-7,9-10,12-13,16,18,21H,1,3,5,8,11,14H2,(H,22,23)/b4-2+,13-12+
InChIKeyIXQTUKBBZFFBMU-ZCMUBXDESA-N
MW442.38 g/mol
LogP4.32
Rot. Bonds9

About (E)-6-[3-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylamino]cyclopentyl]hex-5-enoic acid

(E)-6-[3-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylamino]cyclopentyl]hex-5-enoic acid (PubChem CID 18798070) has the molecular formula C19H24BrNO4S and a molecular weight of 442.38 g/mol. Its IUPAC name is (E)-6-[3-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylamino]cyclopentyl]hex-5-enoic acid.

Molecular Properties

Compound Name(E)-6-[3-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylamino]cyclopentyl]hex-5-enoic acid
PubChem CID18798070
Molecular FormulaC19H24BrNO4S
Molecular Weight442.38 g/mol
Exact Mass441.06
IUPAC Name(E)-6-[3-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylamino]cyclopentyl]hex-5-enoic acid
SMILESO=C(O)CCC/C=C/C1CCC(NS(=O)(=O)/C=C/c2ccc(Br)cc2)C1
InChIInChI=1S/C19H24BrNO4S/c20-17-9-6-15(7-10-17)12-13-26(24,25)21-18-11-8-16(14-18)4-2-1-3-5-19(22)23/h2,4,6-7,9-10,12-13,16,18,21H,1,3,5,8,11,14H2,(H,22,23)/b4-2+,13-12+
InChIKeyIXQTUKBBZFFBMU-ZCMUBXDESA-N
XLogP4.32
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.38
LogP ≤ 54.32
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'}

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Related Compounds

(E)-6-[3-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]cyclopentyl]hex-5-enoic acid
CID 18798010
6-[3-[2-(4-iodophenyl)ethenylsulfonylamino]cyclopentyl]hex-5-enoic acid
CID 54270461
(E)-7-[2-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid
CID 18798024
(Z)-6-[(1R,3S)-3-[(4-bromophenyl)sulfonylamino]cyclopentyl]hex-5-enamide
CID 139697175
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
6-[3-[[2-(3-bromophenyl)ethenylsulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
CID 54446789
(E)-7-[2-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylamino]cyclopentyl]hept-5-enoic acid
CID 18798004
7-[3-[2-(3-bromophenyl)ethenylsulfonylamino]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoic acid
CID 54103016
7-[3-[2-(4-nitrophenyl)ethenylsulfonylamino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54433260
(E)-6-[3-[[[(E)-2-(3-methylphenyl)ethenyl]sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
CID 18798057
(E)-7-[3-[[(E)-2-(3-iodophenyl)ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid
CID 18797971

Frequently Asked Questions

What is the IUPAC name of (E)-6-[3-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylamino]cyclopentyl]hex-5-enoic acid?
The IUPAC name of (E)-6-[3-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylamino]cyclopentyl]hex-5-enoic acid (CID 18798070) is (E)-6-[3-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylamino]cyclopentyl]hex-5-enoic acid.
What is the SMILES notation for (E)-6-[3-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylamino]cyclopentyl]hex-5-enoic acid?
The canonical SMILES for (E)-6-[3-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylamino]cyclopentyl]hex-5-enoic acid is O=C(O)CCC/C=C/C1CCC(NS(=O)(=O)/C=C/c2ccc(Br)cc2)C1.
What is the InChIKey of (E)-6-[3-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylamino]cyclopentyl]hex-5-enoic acid?
The InChIKey is IXQTUKBBZFFBMU-ZCMUBXDESA-N. The full InChI is InChI=1S/C19H24BrNO4S/c20-17-9-6-15(7-10-17)12-13-26(24,25)21-18-11-8-16(14-18)4-2-1-3-5-19(22)23/h2,4,6-7,9-10,12-13,16,18,21H,1,3,5,8,11,14H2,(H,22,23)/b4-2+,13-12+.
What are the key properties of (E)-6-[3-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylamino]cyclopentyl]hex-5-enoic acid?
(E)-6-[3-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylamino]cyclopentyl]hex-5-enoic acid has a molecular weight of 442.38 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[3-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylamino]cyclopentyl]hex-5-enoic acid is sourced from PubChem (CID 18798070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).