6-amino-3-chloro-2-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol

C15H20ClFN2O3S — CID 118540666

IUPAC6-amino-3-chloro-2-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol
SMILESNc1ccc(Cl)c(S(=O)(=O)C2(F)CCN(C3CCC3)CC2)c1O
InChIInChI=1S/C15H20ClFN2O3S/c16-11-4-5-12(18)13(20)14(11)23(21,22)15(17)6-8-19(9-7-15)10-2-1-3-10/h4-5,10,20H,1-3,6-9,18H2
InChIKeyGCNSJXVOPCOXBZ-UHFFFAOYSA-N
MW362.85 g/mol
LogP2.72
Rot. Bonds3

About 6-amino-3-chloro-2-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol

6-amino-3-chloro-2-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol (PubChem CID 118540666) has the molecular formula C15H20ClFN2O3S and a molecular weight of 362.85 g/mol. Its IUPAC name is 6-amino-3-chloro-2-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol.

Molecular Properties

Compound Name6-amino-3-chloro-2-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol
PubChem CID118540666
Molecular FormulaC15H20ClFN2O3S
Molecular Weight362.85 g/mol
Exact Mass362.09
IUPAC Name6-amino-3-chloro-2-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol
SMILESNc1ccc(Cl)c(S(=O)(=O)C2(F)CCN(C3CCC3)CC2)c1O
InChIInChI=1S/C15H20ClFN2O3S/c16-11-4-5-12(18)13(20)14(11)23(21,22)15(17)6-8-19(9-7-15)10-2-1-3-10/h4-5,10,20H,1-3,6-9,18H2
InChIKeyGCNSJXVOPCOXBZ-UHFFFAOYSA-N
XLogP2.72
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.85
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol?
The IUPAC name of 6-amino-3-chloro-2-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol (CID 118540666) is 6-amino-3-chloro-2-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol.
What is the SMILES notation for 6-amino-3-chloro-2-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol?
The canonical SMILES for 6-amino-3-chloro-2-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol is Nc1ccc(Cl)c(S(=O)(=O)C2(F)CCN(C3CCC3)CC2)c1O.
What is the InChIKey of 6-amino-3-chloro-2-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol?
The InChIKey is GCNSJXVOPCOXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2O3S/c16-11-4-5-12(18)13(20)14(11)23(21,22)15(17)6-8-19(9-7-15)10-2-1-3-10/h4-5,10,20H,1-3,6-9,18H2.
What are the key properties of 6-amino-3-chloro-2-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol?
6-amino-3-chloro-2-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol has a molecular weight of 362.85 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-chloro-2-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol is sourced from PubChem (CID 118540666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).