1-(4-ethylsulfonylanilino)-4,4-dimethylpentan-2-ol

C15H25NO3S — CID 102846374

IUPAC1-(4-ethylsulfonylanilino)-4,4-dimethylpentan-2-ol
SMILESCCS(=O)(=O)c1ccc(NCC(O)CC(C)(C)C)cc1
InChIInChI=1S/C15H25NO3S/c1-5-20(18,19)14-8-6-12(7-9-14)16-11-13(17)10-15(2,3)4/h6-9,13,16-17H,5,10-11H2,1-4H3
InChIKeyUWJUANIVIWYRDD-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.69
Rot. Bonds6

About 1-(4-ethylsulfonylanilino)-4,4-dimethylpentan-2-ol

1-(4-ethylsulfonylanilino)-4,4-dimethylpentan-2-ol (PubChem CID 102846374) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 1-(4-ethylsulfonylanilino)-4,4-dimethylpentan-2-ol.

Molecular Properties

Compound Name1-(4-ethylsulfonylanilino)-4,4-dimethylpentan-2-ol
PubChem CID102846374
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC Name1-(4-ethylsulfonylanilino)-4,4-dimethylpentan-2-ol
SMILESCCS(=O)(=O)c1ccc(NCC(O)CC(C)(C)C)cc1
InChIInChI=1S/C15H25NO3S/c1-5-20(18,19)14-8-6-12(7-9-14)16-11-13(17)10-15(2,3)4/h6-9,13,16-17H,5,10-11H2,1-4H3
InChIKeyUWJUANIVIWYRDD-UHFFFAOYSA-N
XLogP2.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylsulfonylanilino)-4,4-dimethylpentan-2-ol?
The IUPAC name of 1-(4-ethylsulfonylanilino)-4,4-dimethylpentan-2-ol (CID 102846374) is 1-(4-ethylsulfonylanilino)-4,4-dimethylpentan-2-ol.
What is the SMILES notation for 1-(4-ethylsulfonylanilino)-4,4-dimethylpentan-2-ol?
The canonical SMILES for 1-(4-ethylsulfonylanilino)-4,4-dimethylpentan-2-ol is CCS(=O)(=O)c1ccc(NCC(O)CC(C)(C)C)cc1.
What is the InChIKey of 1-(4-ethylsulfonylanilino)-4,4-dimethylpentan-2-ol?
The InChIKey is UWJUANIVIWYRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3S/c1-5-20(18,19)14-8-6-12(7-9-14)16-11-13(17)10-15(2,3)4/h6-9,13,16-17H,5,10-11H2,1-4H3.
What are the key properties of 1-(4-ethylsulfonylanilino)-4,4-dimethylpentan-2-ol?
1-(4-ethylsulfonylanilino)-4,4-dimethylpentan-2-ol has a molecular weight of 299.44 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylsulfonylanilino)-4,4-dimethylpentan-2-ol is sourced from PubChem (CID 102846374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).