6-[3-[2-(4-iodophenyl)ethenylsulfonylamino]cyclopentyl]hex-5-enoic acid

C19H24INO4S — CID 54270461

IUPAC6-[3-[2-(4-iodophenyl)ethenylsulfonylamino]cyclopentyl]hex-5-enoic acid
SMILESO=C(O)CCCC=CC1CCC(NS(=O)(=O)C=Cc2ccc(I)cc2)C1
InChIInChI=1S/C19H24INO4S/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)
InChIKeyRJSZUUWGCDYZQJ-UHFFFAOYSA-N
MW489.38 g/mol
LogP4.16
Rot. Bonds9

About 6-[3-[2-(4-iodophenyl)ethenylsulfonylamino]cyclopentyl]hex-5-enoic acid

6-[3-[2-(4-iodophenyl)ethenylsulfonylamino]cyclopentyl]hex-5-enoic acid (PubChem CID 54270461) has the molecular formula C19H24INO4S and a molecular weight of 489.38 g/mol. Its IUPAC name is 6-[3-[2-(4-iodophenyl)ethenylsulfonylamino]cyclopentyl]hex-5-enoic acid.

Molecular Properties

Compound Name6-[3-[2-(4-iodophenyl)ethenylsulfonylamino]cyclopentyl]hex-5-enoic acid
PubChem CID54270461
Molecular FormulaC19H24INO4S
Molecular Weight489.38 g/mol
Exact Mass489.05
IUPAC Name6-[3-[2-(4-iodophenyl)ethenylsulfonylamino]cyclopentyl]hex-5-enoic acid
SMILESO=C(O)CCCC=CC1CCC(NS(=O)(=O)C=Cc2ccc(I)cc2)C1
InChIInChI=1S/C19H24INO4S/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)
InChIKeyRJSZUUWGCDYZQJ-UHFFFAOYSA-N
XLogP4.16
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.38
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-(4-iodophenyl)ethenylsulfonylamino]cyclopentyl]hex-5-enoic acid?
The IUPAC name of 6-[3-[2-(4-iodophenyl)ethenylsulfonylamino]cyclopentyl]hex-5-enoic acid (CID 54270461) is 6-[3-[2-(4-iodophenyl)ethenylsulfonylamino]cyclopentyl]hex-5-enoic acid.
What is the SMILES notation for 6-[3-[2-(4-iodophenyl)ethenylsulfonylamino]cyclopentyl]hex-5-enoic acid?
The canonical SMILES for 6-[3-[2-(4-iodophenyl)ethenylsulfonylamino]cyclopentyl]hex-5-enoic acid is O=C(O)CCCC=CC1CCC(NS(=O)(=O)C=Cc2ccc(I)cc2)C1.
What is the InChIKey of 6-[3-[2-(4-iodophenyl)ethenylsulfonylamino]cyclopentyl]hex-5-enoic acid?
The InChIKey is RJSZUUWGCDYZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24INO4S/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).
What are the key properties of 6-[3-[2-(4-iodophenyl)ethenylsulfonylamino]cyclopentyl]hex-5-enoic acid?
6-[3-[2-(4-iodophenyl)ethenylsulfonylamino]cyclopentyl]hex-5-enoic acid has a molecular weight of 489.38 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[2-(4-iodophenyl)ethenylsulfonylamino]cyclopentyl]hex-5-enoic acid is sourced from PubChem (CID 54270461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).