7-[2-[2-(3-fluorophenyl)ethylsulfonylamino]cyclopenten-1-yl]hept-5-enoic acid

C20H26FNO4S — CID 57108085

IUPAC7-[2-[2-(3-fluorophenyl)ethylsulfonylamino]cyclopenten-1-yl]hept-5-enoic acid
SMILESO=C(O)CCCC=CCC1=C(NS(=O)(=O)CCc2cccc(F)c2)CCC1
InChIInChI=1S/C20H26FNO4S/c21-18-10-5-7-16(15-18)13-14-27(25,26)22-19-11-6-9-17(19)8-3-1-2-4-12-20(23)24/h1,3,5,7,10,15,22H,2,4,6,8-9,11-14H2,(H,23,24)
InChIKeyDATUEDQGYJHFQP-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.93
Rot. Bonds11

About 7-[2-[2-(3-fluorophenyl)ethylsulfonylamino]cyclopenten-1-yl]hept-5-enoic acid

7-[2-[2-(3-fluorophenyl)ethylsulfonylamino]cyclopenten-1-yl]hept-5-enoic acid (PubChem CID 57108085) has the molecular formula C20H26FNO4S and a molecular weight of 395.50 g/mol. Its IUPAC name is 7-[2-[2-(3-fluorophenyl)ethylsulfonylamino]cyclopenten-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[2-[2-(3-fluorophenyl)ethylsulfonylamino]cyclopenten-1-yl]hept-5-enoic acid
PubChem CID57108085
Molecular FormulaC20H26FNO4S
Molecular Weight395.50 g/mol
Exact Mass395.16
IUPAC Name7-[2-[2-(3-fluorophenyl)ethylsulfonylamino]cyclopenten-1-yl]hept-5-enoic acid
SMILESO=C(O)CCCC=CCC1=C(NS(=O)(=O)CCc2cccc(F)c2)CCC1
InChIInChI=1S/C20H26FNO4S/c21-18-10-5-7-16(15-18)13-14-27(25,26)22-19-11-6-9-17(19)8-3-1-2-4-12-20(23)24/h1,3,5,7,10,15,22H,2,4,6,8-9,11-14H2,(H,23,24)
InChIKeyDATUEDQGYJHFQP-UHFFFAOYSA-N
XLogP3.93
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.93
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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Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-(3-fluorophenyl)ethylsulfonylamino]cyclopenten-1-yl]hept-5-enoic acid?
The IUPAC name of 7-[2-[2-(3-fluorophenyl)ethylsulfonylamino]cyclopenten-1-yl]hept-5-enoic acid (CID 57108085) is 7-[2-[2-(3-fluorophenyl)ethylsulfonylamino]cyclopenten-1-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[2-[2-(3-fluorophenyl)ethylsulfonylamino]cyclopenten-1-yl]hept-5-enoic acid?
The canonical SMILES for 7-[2-[2-(3-fluorophenyl)ethylsulfonylamino]cyclopenten-1-yl]hept-5-enoic acid is O=C(O)CCCC=CCC1=C(NS(=O)(=O)CCc2cccc(F)c2)CCC1.
What is the InChIKey of 7-[2-[2-(3-fluorophenyl)ethylsulfonylamino]cyclopenten-1-yl]hept-5-enoic acid?
The InChIKey is DATUEDQGYJHFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FNO4S/c21-18-10-5-7-16(15-18)13-14-27(25,26)22-19-11-6-9-17(19)8-3-1-2-4-12-20(23)24/h1,3,5,7,10,15,22H,2,4,6,8-9,11-14H2,(H,23,24).
What are the key properties of 7-[2-[2-(3-fluorophenyl)ethylsulfonylamino]cyclopenten-1-yl]hept-5-enoic acid?
7-[2-[2-(3-fluorophenyl)ethylsulfonylamino]cyclopenten-1-yl]hept-5-enoic acid has a molecular weight of 395.50 g/mol, XLogP of 3.93, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-(3-fluorophenyl)ethylsulfonylamino]cyclopenten-1-yl]hept-5-enoic acid is sourced from PubChem (CID 57108085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).