4-[hydroxy-(2,3,5-triiodophenyl)methoxy]-N-methylsulfonylcyclohexane-1-carboxamide

C15H18I3NO5S — CID 155401425

IUPAC4-[hydroxy-(2,3,5-triiodophenyl)methoxy]-N-methylsulfonylcyclohexane-1-carboxamide
SMILESCS(=O)(=O)NC(=O)C1CCC(OC(O)c2cc(I)cc(I)c2I)CC1
InChIInChI=1S/C15H18I3NO5S/c1-25(22,23)19-14(20)8-2-4-10(5-3-8)24-15(21)11-6-9(16)7-12(17)13(11)18/h6-8,10,15,21H,2-5H2,1H3,(H,19,20)
InChIKeyDBOSNNRLVGXMJQ-UHFFFAOYSA-N
MW705.09 g/mol
LogP3.14
Rot. Bonds5

About 4-[hydroxy-(2,3,5-triiodophenyl)methoxy]-N-methylsulfonylcyclohexane-1-carboxamide

4-[hydroxy-(2,3,5-triiodophenyl)methoxy]-N-methylsulfonylcyclohexane-1-carboxamide (PubChem CID 155401425) has the molecular formula C15H18I3NO5S and a molecular weight of 705.09 g/mol. Its IUPAC name is 4-[hydroxy-(2,3,5-triiodophenyl)methoxy]-N-methylsulfonylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[hydroxy-(2,3,5-triiodophenyl)methoxy]-N-methylsulfonylcyclohexane-1-carboxamide
PubChem CID155401425
Molecular FormulaC15H18I3NO5S
Molecular Weight705.09 g/mol
Exact Mass704.80
IUPAC Name4-[hydroxy-(2,3,5-triiodophenyl)methoxy]-N-methylsulfonylcyclohexane-1-carboxamide
SMILESCS(=O)(=O)NC(=O)C1CCC(OC(O)c2cc(I)cc(I)c2I)CC1
InChIInChI=1S/C15H18I3NO5S/c1-25(22,23)19-14(20)8-2-4-10(5-3-8)24-15(21)11-6-9(16)7-12(17)13(11)18/h6-8,10,15,21H,2-5H2,1H3,(H,19,20)
InChIKeyDBOSNNRLVGXMJQ-UHFFFAOYSA-N
XLogP3.14
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.09
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-[hydroxy-(2,3,5-triiodophenyl)methoxy]-N-methylsulfonylcyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-(2,3,5-triiodophenyl)methoxy]-N-methylsulfonylcyclohexane-1-carboxamide?
The IUPAC name of 4-[hydroxy-(2,3,5-triiodophenyl)methoxy]-N-methylsulfonylcyclohexane-1-carboxamide (CID 155401425) is 4-[hydroxy-(2,3,5-triiodophenyl)methoxy]-N-methylsulfonylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[hydroxy-(2,3,5-triiodophenyl)methoxy]-N-methylsulfonylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[hydroxy-(2,3,5-triiodophenyl)methoxy]-N-methylsulfonylcyclohexane-1-carboxamide is CS(=O)(=O)NC(=O)C1CCC(OC(O)c2cc(I)cc(I)c2I)CC1.
What is the InChIKey of 4-[hydroxy-(2,3,5-triiodophenyl)methoxy]-N-methylsulfonylcyclohexane-1-carboxamide?
The InChIKey is DBOSNNRLVGXMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18I3NO5S/c1-25(22,23)19-14(20)8-2-4-10(5-3-8)24-15(21)11-6-9(16)7-12(17)13(11)18/h6-8,10,15,21H,2-5H2,1H3,(H,19,20).
What are the key properties of 4-[hydroxy-(2,3,5-triiodophenyl)methoxy]-N-methylsulfonylcyclohexane-1-carboxamide?
4-[hydroxy-(2,3,5-triiodophenyl)methoxy]-N-methylsulfonylcyclohexane-1-carboxamide has a molecular weight of 705.09 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-(2,3,5-triiodophenyl)methoxy]-N-methylsulfonylcyclohexane-1-carboxamide is sourced from PubChem (CID 155401425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).