6-amino-3-chloro-2-[1-(2,2-difluoroethyl)piperidin-4-yl]sulfonylphenol

C13H17ClF2N2O3S — CID 118540629

IUPAC6-amino-3-chloro-2-[1-(2,2-difluoroethyl)piperidin-4-yl]sulfonylphenol
SMILESNc1ccc(Cl)c(S(=O)(=O)C2CCN(CC(F)F)CC2)c1O
InChIInChI=1S/C13H17ClF2N2O3S/c14-9-1-2-10(17)12(19)13(9)22(20,21)8-3-5-18(6-4-8)7-11(15)16/h1-2,8,11,19H,3-7,17H2
InChIKeyPFDCRLTYJRVWNC-UHFFFAOYSA-N
MW354.81 g/mol
LogP2.13
Rot. Bonds4

About 6-amino-3-chloro-2-[1-(2,2-difluoroethyl)piperidin-4-yl]sulfonylphenol

6-amino-3-chloro-2-[1-(2,2-difluoroethyl)piperidin-4-yl]sulfonylphenol (PubChem CID 118540629) has the molecular formula C13H17ClF2N2O3S and a molecular weight of 354.81 g/mol. Its IUPAC name is 6-amino-3-chloro-2-[1-(2,2-difluoroethyl)piperidin-4-yl]sulfonylphenol.

Molecular Properties

Compound Name6-amino-3-chloro-2-[1-(2,2-difluoroethyl)piperidin-4-yl]sulfonylphenol
PubChem CID118540629
Molecular FormulaC13H17ClF2N2O3S
Molecular Weight354.81 g/mol
Exact Mass354.06
IUPAC Name6-amino-3-chloro-2-[1-(2,2-difluoroethyl)piperidin-4-yl]sulfonylphenol
SMILESNc1ccc(Cl)c(S(=O)(=O)C2CCN(CC(F)F)CC2)c1O
InChIInChI=1S/C13H17ClF2N2O3S/c14-9-1-2-10(17)12(19)13(9)22(20,21)8-3-5-18(6-4-8)7-11(15)16/h1-2,8,11,19H,3-7,17H2
InChIKeyPFDCRLTYJRVWNC-UHFFFAOYSA-N
XLogP2.13
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.81
LogP ≤ 52.13
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-(2,2-difluoroethyl)piperidin-4-yl]sulfonylphenol?
The IUPAC name of 6-amino-3-chloro-2-[1-(2,2-difluoroethyl)piperidin-4-yl]sulfonylphenol (CID 118540629) is 6-amino-3-chloro-2-[1-(2,2-difluoroethyl)piperidin-4-yl]sulfonylphenol.
What is the SMILES notation for 6-amino-3-chloro-2-[1-(2,2-difluoroethyl)piperidin-4-yl]sulfonylphenol?
The canonical SMILES for 6-amino-3-chloro-2-[1-(2,2-difluoroethyl)piperidin-4-yl]sulfonylphenol is Nc1ccc(Cl)c(S(=O)(=O)C2CCN(CC(F)F)CC2)c1O.
What is the InChIKey of 6-amino-3-chloro-2-[1-(2,2-difluoroethyl)piperidin-4-yl]sulfonylphenol?
The InChIKey is PFDCRLTYJRVWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF2N2O3S/c14-9-1-2-10(17)12(19)13(9)22(20,21)8-3-5-18(6-4-8)7-11(15)16/h1-2,8,11,19H,3-7,17H2.
What are the key properties of 6-amino-3-chloro-2-[1-(2,2-difluoroethyl)piperidin-4-yl]sulfonylphenol?
6-amino-3-chloro-2-[1-(2,2-difluoroethyl)piperidin-4-yl]sulfonylphenol has a molecular weight of 354.81 g/mol, XLogP of 2.13, 4 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-(2,2-difluoroethyl)piperidin-4-yl]sulfonylphenol is sourced from PubChem (CID 118540629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).