6-amino-3-chloro-2-(4,4-difluoropiperidin-1-yl)sulfonylphenol

C11H13ClF2N2O3S — CID 118540631

IUPAC6-amino-3-chloro-2-(4,4-difluoropiperidin-1-yl)sulfonylphenol
SMILESNc1ccc(Cl)c(S(=O)(=O)N2CCC(F)(F)CC2)c1O
InChIInChI=1S/C11H13ClF2N2O3S/c12-7-1-2-8(15)9(17)10(7)20(18,19)16-5-3-11(13,14)4-6-16/h1-2,17H,3-6,15H2
InChIKeyLJVVYTJCZKGXJA-UHFFFAOYSA-N
MW326.75 g/mol
LogP2.05
Rot. Bonds2

About 6-amino-3-chloro-2-(4,4-difluoropiperidin-1-yl)sulfonylphenol

6-amino-3-chloro-2-(4,4-difluoropiperidin-1-yl)sulfonylphenol (PubChem CID 118540631) has the molecular formula C11H13ClF2N2O3S and a molecular weight of 326.75 g/mol. Its IUPAC name is 6-amino-3-chloro-2-(4,4-difluoropiperidin-1-yl)sulfonylphenol.

Molecular Properties

Compound Name6-amino-3-chloro-2-(4,4-difluoropiperidin-1-yl)sulfonylphenol
PubChem CID118540631
Molecular FormulaC11H13ClF2N2O3S
Molecular Weight326.75 g/mol
Exact Mass326.03
IUPAC Name6-amino-3-chloro-2-(4,4-difluoropiperidin-1-yl)sulfonylphenol
SMILESNc1ccc(Cl)c(S(=O)(=O)N2CCC(F)(F)CC2)c1O
InChIInChI=1S/C11H13ClF2N2O3S/c12-7-1-2-8(15)9(17)10(7)20(18,19)16-5-3-11(13,14)4-6-16/h1-2,17H,3-6,15H2
InChIKeyLJVVYTJCZKGXJA-UHFFFAOYSA-N
XLogP2.05
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.75
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-chloro-2-(4,4-difluoropiperidin-1-yl)sulfonylphenol?
The IUPAC name of 6-amino-3-chloro-2-(4,4-difluoropiperidin-1-yl)sulfonylphenol (CID 118540631) is 6-amino-3-chloro-2-(4,4-difluoropiperidin-1-yl)sulfonylphenol.
What is the SMILES notation for 6-amino-3-chloro-2-(4,4-difluoropiperidin-1-yl)sulfonylphenol?
The canonical SMILES for 6-amino-3-chloro-2-(4,4-difluoropiperidin-1-yl)sulfonylphenol is Nc1ccc(Cl)c(S(=O)(=O)N2CCC(F)(F)CC2)c1O.
What is the InChIKey of 6-amino-3-chloro-2-(4,4-difluoropiperidin-1-yl)sulfonylphenol?
The InChIKey is LJVVYTJCZKGXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF2N2O3S/c12-7-1-2-8(15)9(17)10(7)20(18,19)16-5-3-11(13,14)4-6-16/h1-2,17H,3-6,15H2.
What are the key properties of 6-amino-3-chloro-2-(4,4-difluoropiperidin-1-yl)sulfonylphenol?
6-amino-3-chloro-2-(4,4-difluoropiperidin-1-yl)sulfonylphenol has a molecular weight of 326.75 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-chloro-2-(4,4-difluoropiperidin-1-yl)sulfonylphenol is sourced from PubChem (CID 118540631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).