7-[2-[2-(4-fluorophenyl)ethylsulfonylamino]cyclohexen-1-yl]hept-5-enoic acid

C21H28FNO4S — CID 56983836

IUPAC7-[2-[2-(4-fluorophenyl)ethylsulfonylamino]cyclohexen-1-yl]hept-5-enoic acid
SMILESO=C(O)CCCC=CCC1=C(NS(=O)(=O)CCc2ccc(F)cc2)CCCC1
InChIInChI=1S/C21H28FNO4S/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/h1,3,11-14,23H,2,4-10,15-16H2,(H,24,25)
InChIKeyLPZFVLASVNMKBI-UHFFFAOYSA-N
MW409.52 g/mol
LogP4.32
Rot. Bonds11

About 7-[2-[2-(4-fluorophenyl)ethylsulfonylamino]cyclohexen-1-yl]hept-5-enoic acid

7-[2-[2-(4-fluorophenyl)ethylsulfonylamino]cyclohexen-1-yl]hept-5-enoic acid (PubChem CID 56983836) has the molecular formula C21H28FNO4S and a molecular weight of 409.52 g/mol. Its IUPAC name is 7-[2-[2-(4-fluorophenyl)ethylsulfonylamino]cyclohexen-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[2-[2-(4-fluorophenyl)ethylsulfonylamino]cyclohexen-1-yl]hept-5-enoic acid
PubChem CID56983836
Molecular FormulaC21H28FNO4S
Molecular Weight409.52 g/mol
Exact Mass409.17
IUPAC Name7-[2-[2-(4-fluorophenyl)ethylsulfonylamino]cyclohexen-1-yl]hept-5-enoic acid
SMILESO=C(O)CCCC=CCC1=C(NS(=O)(=O)CCc2ccc(F)cc2)CCCC1
InChIInChI=1S/C21H28FNO4S/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/h1,3,11-14,23H,2,4-10,15-16H2,(H,24,25)
InChIKeyLPZFVLASVNMKBI-UHFFFAOYSA-N
XLogP4.32
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
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

5-[[(E)-2-phenylethenyl]sulfonylamino]pentanoic acid
CID 1745909
6-(2-Phenyl-ethenesulfonylamino)-hexanoic acid
CID 2063494
1-(Phenylmethanesulfonamido)cyclopentane-1-carboxylic acid
CID 22179808
(E)-7-[2-[[(E)-2-(3-fluorophenyl)ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid
CID 18797878
(E)-7-[2-[[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid
CID 18797880
(E)-6-[3-[[(E)-2-(3-fluorophenyl)ethenyl]sulfonylamino]cyclopentyl]hex-5-enoic acid
CID 18797910
(E)-6-[3-[[(E)-2-(3-fluorophenyl)ethenyl]sulfonylamino]cyclohexyl]hex-5-enoic acid
CID 18797931
(E)-7-[2-[[(E)-2-(3-fluorophenyl)ethenyl]sulfonylamino]cyclopentyl]hept-5-enoic acid
CID 18797939
(E)-7-[2-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylamino]cyclopentyl]hept-5-enoic acid
CID 18798004
(E)-6-[3-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylamino]cyclohexyl]hex-5-enoic acid
CID 18798026
(E)-7-[2-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid
CID 18798042
(E)-6-[3-[[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]cyclohexyl]hex-5-enoic acid
CID 18798045

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-(4-fluorophenyl)ethylsulfonylamino]cyclohexen-1-yl]hept-5-enoic acid?
The IUPAC name of 7-[2-[2-(4-fluorophenyl)ethylsulfonylamino]cyclohexen-1-yl]hept-5-enoic acid (CID 56983836) is 7-[2-[2-(4-fluorophenyl)ethylsulfonylamino]cyclohexen-1-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[2-[2-(4-fluorophenyl)ethylsulfonylamino]cyclohexen-1-yl]hept-5-enoic acid?
The canonical SMILES for 7-[2-[2-(4-fluorophenyl)ethylsulfonylamino]cyclohexen-1-yl]hept-5-enoic acid is O=C(O)CCCC=CCC1=C(NS(=O)(=O)CCc2ccc(F)cc2)CCCC1.
What is the InChIKey of 7-[2-[2-(4-fluorophenyl)ethylsulfonylamino]cyclohexen-1-yl]hept-5-enoic acid?
The InChIKey is LPZFVLASVNMKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO4S/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/h1,3,11-14,23H,2,4-10,15-16H2,(H,24,25).
What are the key properties of 7-[2-[2-(4-fluorophenyl)ethylsulfonylamino]cyclohexen-1-yl]hept-5-enoic acid?
7-[2-[2-(4-fluorophenyl)ethylsulfonylamino]cyclohexen-1-yl]hept-5-enoic acid has a molecular weight of 409.52 g/mol, XLogP of 4.32, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-(4-fluorophenyl)ethylsulfonylamino]cyclohexen-1-yl]hept-5-enoic acid is sourced from PubChem (CID 56983836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).