7-[2-[2-(3-methylphenyl)ethenylsulfonylamino]cyclopentyl]hept-5-enoic acid

C21H29NO4S — CID 54408023

IUPAC7-[2-[2-(3-methylphenyl)ethenylsulfonylamino]cyclopentyl]hept-5-enoic acid
SMILESCc1cccc(C=CS(=O)(=O)NC2CCCC2CC=CCCCC(=O)O)c1
InChIInChI=1S/C21H29NO4S/c1-17-8-6-9-18(16-17)14-15-27(25,26)22-20-12-7-11-19(20)10-4-2-3-5-13-21(23)24/h2,4,6,8-9,14-16,19-20,22H,3,5,7,10-13H2,1H3,(H,23,24)
InChIKeyVSDDSDSLXQNHIF-UHFFFAOYSA-N
MW391.53 g/mol
LogP4.26
Rot. Bonds10

About 7-[2-[2-(3-methylphenyl)ethenylsulfonylamino]cyclopentyl]hept-5-enoic acid

7-[2-[2-(3-methylphenyl)ethenylsulfonylamino]cyclopentyl]hept-5-enoic acid (PubChem CID 54408023) has the molecular formula C21H29NO4S and a molecular weight of 391.53 g/mol. Its IUPAC name is 7-[2-[2-(3-methylphenyl)ethenylsulfonylamino]cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[2-[2-(3-methylphenyl)ethenylsulfonylamino]cyclopentyl]hept-5-enoic acid
PubChem CID54408023
Molecular FormulaC21H29NO4S
Molecular Weight391.53 g/mol
Exact Mass391.18
IUPAC Name7-[2-[2-(3-methylphenyl)ethenylsulfonylamino]cyclopentyl]hept-5-enoic acid
SMILESCc1cccc(C=CS(=O)(=O)NC2CCCC2CC=CCCCC(=O)O)c1
InChIInChI=1S/C21H29NO4S/c1-17-8-6-9-18(16-17)14-15-27(25,26)22-20-12-7-11-19(20)10-4-2-3-5-13-21(23)24/h2,4,6,8-9,14-16,19-20,22H,3,5,7,10-13H2,1H3,(H,23,24)
InChIKeyVSDDSDSLXQNHIF-UHFFFAOYSA-N
XLogP4.26
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 54.26
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-(3-fluorophenyl)ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid
CID 18797878
(E)-7-[2-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylamino]cyclopentyl]hept-5-enoic acid
CID 18798004
(E)-7-[2-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid
CID 18798024
7-[3-[2-(3-methylphenyl)ethenylsulfonylamino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54364479
(Z)-7-[6,6-dimethyl-3-[2-(3-methylphenyl)ethenylsulfonylamino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 67705181
(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-(3-methylphenyl)ethenyl]sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
CID 18798057
(E)-7-[2-(naphthalen-2-ylsulfonylamino)cyclohexyl]hept-5-enoic acid
CID 18797896
7-[3-[2-(3-chlorophenyl)ethenylsulfonylamino]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoic acid
CID 54264972
7-[3-[2-(3-bromophenyl)ethenylsulfonylamino]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoic acid
CID 54103016
7-[3-[2-(3-nitrophenyl)ethenylsulfonylamino]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoic acid
CID 54270773
(Z)-7-[(1R)-2-[(1E)-7-phenylhepta-1,6-dienyl]cyclopentyl]hept-5-enoic acid;propane
CID 142043708

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-(3-methylphenyl)ethenylsulfonylamino]cyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[2-[2-(3-methylphenyl)ethenylsulfonylamino]cyclopentyl]hept-5-enoic acid (CID 54408023) is 7-[2-[2-(3-methylphenyl)ethenylsulfonylamino]cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[2-[2-(3-methylphenyl)ethenylsulfonylamino]cyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[2-[2-(3-methylphenyl)ethenylsulfonylamino]cyclopentyl]hept-5-enoic acid is Cc1cccc(C=CS(=O)(=O)NC2CCCC2CC=CCCCC(=O)O)c1.
What is the InChIKey of 7-[2-[2-(3-methylphenyl)ethenylsulfonylamino]cyclopentyl]hept-5-enoic acid?
The InChIKey is VSDDSDSLXQNHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4S/c1-17-8-6-9-18(16-17)14-15-27(25,26)22-20-12-7-11-19(20)10-4-2-3-5-13-21(23)24/h2,4,6,8-9,14-16,19-20,22H,3,5,7,10-13H2,1H3,(H,23,24).
What are the key properties of 7-[2-[2-(3-methylphenyl)ethenylsulfonylamino]cyclopentyl]hept-5-enoic acid?
7-[2-[2-(3-methylphenyl)ethenylsulfonylamino]cyclopentyl]hept-5-enoic acid has a molecular weight of 391.53 g/mol, XLogP of 4.26, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-(3-methylphenyl)ethenylsulfonylamino]cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 54408023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).