(E)-7-[2-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylamino]cyclopentyl]hept-5-enoic acid

C20H26FNO4S — CID 18798004

IUPAC(E)-7-[2-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylamino]cyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C/CC1CCCC1NS(=O)(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C20H26FNO4S/c21-18-12-10-16(11-13-18)14-15-27(25,26)22-19-8-5-7-17(19)6-3-1-2-4-9-20(23)24/h1,3,10-15,17,19,22H,2,4-9H2,(H,23,24)/b3-1+,15-14+
InChIKeyJTGBRSJDKIJFCG-ONEZXHGESA-N
MW395.50 g/mol
LogP4.09
Rot. Bonds10

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

(E)-7-[2-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylamino]cyclopentyl]hept-5-enoic acid (PubChem CID 18798004) has the molecular formula C20H26FNO4S and a molecular weight of 395.50 g/mol. Its IUPAC name is (E)-7-[2-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylamino]cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-7-[2-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylamino]cyclopentyl]hept-5-enoic acid
PubChem CID18798004
Molecular FormulaC20H26FNO4S
Molecular Weight395.50 g/mol
Exact Mass395.16
IUPAC Name(E)-7-[2-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylamino]cyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C/CC1CCCC1NS(=O)(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C20H26FNO4S/c21-18-12-10-16(11-13-18)14-15-27(25,26)22-19-8-5-7-17(19)6-3-1-2-4-9-20(23)24/h1,3,10-15,17,19,22H,2,4-9H2,(H,23,24)/b3-1+,15-14+
InChIKeyJTGBRSJDKIJFCG-ONEZXHGESA-N
XLogP4.09
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.09
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)-7-[2-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid
CID 18798024
(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)-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
7-[3-[2-(4-nitrophenyl)ethenylsulfonylamino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54433260
(Z)-7-[(1R,2R,5S)-2-fluoro-5-[(4-fluorophenyl)sulfonylamino]cyclopentyl]hept-5-enoic acid
CID 15018459
(E)-7-[3-[[(E)-2-(3-iodophenyl)ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid
CID 18797971
(E)-6-[3-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]cyclopentyl]hex-5-enoic acid
CID 18798010
(E)-6-[3-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylamino]cyclopentyl]hex-5-enoic acid
CID 18798070
6-[3-[2-(4-iodophenyl)ethenylsulfonylamino]cyclopentyl]hex-5-enoic acid
CID 54270461
7-(4-fluorophenyl)hept-6-enoic acid
CID 54475519

Frequently Asked Questions

What is the IUPAC name of (E)-7-[2-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylamino]cyclopentyl]hept-5-enoic acid?
The IUPAC name of (E)-7-[2-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylamino]cyclopentyl]hept-5-enoic acid (CID 18798004) is (E)-7-[2-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylamino]cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (E)-7-[2-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylamino]cyclopentyl]hept-5-enoic acid?
The canonical SMILES for (E)-7-[2-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylamino]cyclopentyl]hept-5-enoic acid is O=C(O)CCC/C=C/CC1CCCC1NS(=O)(=O)/C=C/c1ccc(F)cc1.
What is the InChIKey of (E)-7-[2-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylamino]cyclopentyl]hept-5-enoic acid?
The InChIKey is JTGBRSJDKIJFCG-ONEZXHGESA-N. The full InChI is InChI=1S/C20H26FNO4S/c21-18-12-10-16(11-13-18)14-15-27(25,26)22-19-8-5-7-17(19)6-3-1-2-4-9-20(23)24/h1,3,10-15,17,19,22H,2,4-9H2,(H,23,24)/b3-1+,15-14+.
What are the key properties of (E)-7-[2-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylamino]cyclopentyl]hept-5-enoic acid?
(E)-7-[2-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylamino]cyclopentyl]hept-5-enoic acid has a molecular weight of 395.50 g/mol, XLogP of 4.09, 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-fluorophenyl)ethenyl]sulfonylamino]cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 18798004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).