2-[[4-(3,4-dimethylphenoxy)phenyl]sulfonylmethyl]-N,2,3-trihydroxypropanamide

C18H21NO7S — CID 22624068

IUPAC2-[[4-(3,4-dimethylphenoxy)phenyl]sulfonylmethyl]-N,2,3-trihydroxypropanamide
SMILESCc1ccc(Oc2ccc(S(=O)(=O)CC(O)(CO)C(=O)NO)cc2)cc1C
InChIInChI=1S/C18H21NO7S/c1-12-3-4-15(9-13(12)2)26-14-5-7-16(8-6-14)27(24,25)11-18(22,10-20)17(21)19-23/h3-9,20,22-23H,10-11H2,1-2H3,(H,19,21)
InChIKeyITBHAZUWOOAWQA-UHFFFAOYSA-N
MW395.43 g/mol
LogP1.10
Rot. Bonds7

About 2-[[4-(3,4-dimethylphenoxy)phenyl]sulfonylmethyl]-N,2,3-trihydroxypropanamide

2-[[4-(3,4-dimethylphenoxy)phenyl]sulfonylmethyl]-N,2,3-trihydroxypropanamide (PubChem CID 22624068) has the molecular formula C18H21NO7S and a molecular weight of 395.43 g/mol. Its IUPAC name is 2-[[4-(3,4-dimethylphenoxy)phenyl]sulfonylmethyl]-N,2,3-trihydroxypropanamide.

Molecular Properties

Compound Name2-[[4-(3,4-dimethylphenoxy)phenyl]sulfonylmethyl]-N,2,3-trihydroxypropanamide
PubChem CID22624068
Molecular FormulaC18H21NO7S
Molecular Weight395.43 g/mol
Exact Mass395.10
IUPAC Name2-[[4-(3,4-dimethylphenoxy)phenyl]sulfonylmethyl]-N,2,3-trihydroxypropanamide
SMILESCc1ccc(Oc2ccc(S(=O)(=O)CC(O)(CO)C(=O)NO)cc2)cc1C
InChIInChI=1S/C18H21NO7S/c1-12-3-4-15(9-13(12)2)26-14-5-7-16(8-6-14)27(24,25)11-18(22,10-20)17(21)19-23/h3-9,20,22-23H,10-11H2,1-2H3,(H,19,21)
InChIKeyITBHAZUWOOAWQA-UHFFFAOYSA-N
XLogP1.10
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dimethylphenoxy)phenyl]sulfonylmethyl]-N,2,3-trihydroxypropanamide?
The IUPAC name of 2-[[4-(3,4-dimethylphenoxy)phenyl]sulfonylmethyl]-N,2,3-trihydroxypropanamide (CID 22624068) is 2-[[4-(3,4-dimethylphenoxy)phenyl]sulfonylmethyl]-N,2,3-trihydroxypropanamide.
What is the SMILES notation for 2-[[4-(3,4-dimethylphenoxy)phenyl]sulfonylmethyl]-N,2,3-trihydroxypropanamide?
The canonical SMILES for 2-[[4-(3,4-dimethylphenoxy)phenyl]sulfonylmethyl]-N,2,3-trihydroxypropanamide is Cc1ccc(Oc2ccc(S(=O)(=O)CC(O)(CO)C(=O)NO)cc2)cc1C.
What is the InChIKey of 2-[[4-(3,4-dimethylphenoxy)phenyl]sulfonylmethyl]-N,2,3-trihydroxypropanamide?
The InChIKey is ITBHAZUWOOAWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO7S/c1-12-3-4-15(9-13(12)2)26-14-5-7-16(8-6-14)27(24,25)11-18(22,10-20)17(21)19-23/h3-9,20,22-23H,10-11H2,1-2H3,(H,19,21).
What are the key properties of 2-[[4-(3,4-dimethylphenoxy)phenyl]sulfonylmethyl]-N,2,3-trihydroxypropanamide?
2-[[4-(3,4-dimethylphenoxy)phenyl]sulfonylmethyl]-N,2,3-trihydroxypropanamide has a molecular weight of 395.43 g/mol, XLogP of 1.10, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4-dimethylphenoxy)phenyl]sulfonylmethyl]-N,2,3-trihydroxypropanamide is sourced from PubChem (CID 22624068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).