[4-(4-hydroxy-3-methylsulfonylphenoxy)-3,5-dimethylphenyl]cyanamide

C16H16N2O4S — CID 22966331

IUPAC[4-(4-hydroxy-3-methylsulfonylphenoxy)-3,5-dimethylphenyl]cyanamide
SMILESCc1cc(NC#N)cc(C)c1Oc1ccc(O)c(S(C)(=O)=O)c1
InChIInChI=1S/C16H16N2O4S/c1-10-6-12(18-9-17)7-11(2)16(10)22-13-4-5-14(19)15(8-13)23(3,20)21/h4-8,18-19H,1-3H3
InChIKeyPPYZWHCDOWUAKL-UHFFFAOYSA-N
MW332.38 g/mol
LogP3.10
Rot. Bonds4

About [4-(4-hydroxy-3-methylsulfonylphenoxy)-3,5-dimethylphenyl]cyanamide

[4-(4-hydroxy-3-methylsulfonylphenoxy)-3,5-dimethylphenyl]cyanamide (PubChem CID 22966331) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is [4-(4-hydroxy-3-methylsulfonylphenoxy)-3,5-dimethylphenyl]cyanamide.

Molecular Properties

Compound Name[4-(4-hydroxy-3-methylsulfonylphenoxy)-3,5-dimethylphenyl]cyanamide
PubChem CID22966331
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name[4-(4-hydroxy-3-methylsulfonylphenoxy)-3,5-dimethylphenyl]cyanamide
SMILESCc1cc(NC#N)cc(C)c1Oc1ccc(O)c(S(C)(=O)=O)c1
InChIInChI=1S/C16H16N2O4S/c1-10-6-12(18-9-17)7-11(2)16(10)22-13-4-5-14(19)15(8-13)23(3,20)21/h4-8,18-19H,1-3H3
InChIKeyPPYZWHCDOWUAKL-UHFFFAOYSA-N
XLogP3.10
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-hydroxy-3-methylsulfonylphenoxy)-3,5-dimethylphenyl]cyanamide?
The IUPAC name of [4-(4-hydroxy-3-methylsulfonylphenoxy)-3,5-dimethylphenyl]cyanamide (CID 22966331) is [4-(4-hydroxy-3-methylsulfonylphenoxy)-3,5-dimethylphenyl]cyanamide.
What is the SMILES notation for [4-(4-hydroxy-3-methylsulfonylphenoxy)-3,5-dimethylphenyl]cyanamide?
The canonical SMILES for [4-(4-hydroxy-3-methylsulfonylphenoxy)-3,5-dimethylphenyl]cyanamide is Cc1cc(NC#N)cc(C)c1Oc1ccc(O)c(S(C)(=O)=O)c1.
What is the InChIKey of [4-(4-hydroxy-3-methylsulfonylphenoxy)-3,5-dimethylphenyl]cyanamide?
The InChIKey is PPYZWHCDOWUAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-10-6-12(18-9-17)7-11(2)16(10)22-13-4-5-14(19)15(8-13)23(3,20)21/h4-8,18-19H,1-3H3.
What are the key properties of [4-(4-hydroxy-3-methylsulfonylphenoxy)-3,5-dimethylphenyl]cyanamide?
[4-(4-hydroxy-3-methylsulfonylphenoxy)-3,5-dimethylphenyl]cyanamide has a molecular weight of 332.38 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hydroxy-3-methylsulfonylphenoxy)-3,5-dimethylphenyl]cyanamide is sourced from PubChem (CID 22966331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).