3-[(4-ethylsulfonylanilino)methyl]cyclobutan-1-ol

C13H19NO3S — CID 66006142

IUPAC3-[(4-ethylsulfonylanilino)methyl]cyclobutan-1-ol
SMILESCCS(=O)(=O)c1ccc(NCC2CC(O)C2)cc1
InChIInChI=1S/C13H19NO3S/c1-2-18(16,17)13-5-3-11(4-6-13)14-9-10-7-12(15)8-10/h3-6,10,12,14-15H,2,7-9H2,1H3
InChIKeyOKGKSBQTDVRXPI-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.66
Rot. Bonds5

About 3-[(4-ethylsulfonylanilino)methyl]cyclobutan-1-ol

3-[(4-ethylsulfonylanilino)methyl]cyclobutan-1-ol (PubChem CID 66006142) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-[(4-ethylsulfonylanilino)methyl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[(4-ethylsulfonylanilino)methyl]cyclobutan-1-ol
PubChem CID66006142
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name3-[(4-ethylsulfonylanilino)methyl]cyclobutan-1-ol
SMILESCCS(=O)(=O)c1ccc(NCC2CC(O)C2)cc1
InChIInChI=1S/C13H19NO3S/c1-2-18(16,17)13-5-3-11(4-6-13)14-9-10-7-12(15)8-10/h3-6,10,12,14-15H,2,7-9H2,1H3
InChIKeyOKGKSBQTDVRXPI-UHFFFAOYSA-N
XLogP1.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylsulfonylanilino)methyl]cyclobutan-1-ol?
The IUPAC name of 3-[(4-ethylsulfonylanilino)methyl]cyclobutan-1-ol (CID 66006142) is 3-[(4-ethylsulfonylanilino)methyl]cyclobutan-1-ol.
What is the SMILES notation for 3-[(4-ethylsulfonylanilino)methyl]cyclobutan-1-ol?
The canonical SMILES for 3-[(4-ethylsulfonylanilino)methyl]cyclobutan-1-ol is CCS(=O)(=O)c1ccc(NCC2CC(O)C2)cc1.
What is the InChIKey of 3-[(4-ethylsulfonylanilino)methyl]cyclobutan-1-ol?
The InChIKey is OKGKSBQTDVRXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-2-18(16,17)13-5-3-11(4-6-13)14-9-10-7-12(15)8-10/h3-6,10,12,14-15H,2,7-9H2,1H3.
What are the key properties of 3-[(4-ethylsulfonylanilino)methyl]cyclobutan-1-ol?
3-[(4-ethylsulfonylanilino)methyl]cyclobutan-1-ol has a molecular weight of 269.37 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylsulfonylanilino)methyl]cyclobutan-1-ol is sourced from PubChem (CID 66006142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).