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

C13H18ClFN2O3S — CID 118554774

IUPAC6-amino-3-chloro-2-[1-(2-fluoroethyl)piperidin-4-yl]sulfonylphenol
SMILESNc1ccc(Cl)c(S(=O)(=O)C2CCN(CCF)CC2)c1O
InChIInChI=1S/C13H18ClFN2O3S/c14-10-1-2-11(16)12(18)13(10)21(19,20)9-3-6-17(7-4-9)8-5-15/h1-2,9,18H,3-8,16H2
InChIKeyLNJSBOMJBDKZFN-UHFFFAOYSA-N
MW336.82 g/mol
LogP1.84
Rot. Bonds4

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

6-amino-3-chloro-2-[1-(2-fluoroethyl)piperidin-4-yl]sulfonylphenol (PubChem CID 118554774) has the molecular formula C13H18ClFN2O3S and a molecular weight of 336.82 g/mol. Its IUPAC name is 6-amino-3-chloro-2-[1-(2-fluoroethyl)piperidin-4-yl]sulfonylphenol.

Molecular Properties

Compound Name6-amino-3-chloro-2-[1-(2-fluoroethyl)piperidin-4-yl]sulfonylphenol
PubChem CID118554774
Molecular FormulaC13H18ClFN2O3S
Molecular Weight336.82 g/mol
Exact Mass336.07
IUPAC Name6-amino-3-chloro-2-[1-(2-fluoroethyl)piperidin-4-yl]sulfonylphenol
SMILESNc1ccc(Cl)c(S(=O)(=O)C2CCN(CCF)CC2)c1O
InChIInChI=1S/C13H18ClFN2O3S/c14-10-1-2-11(16)12(18)13(10)21(19,20)9-3-6-17(7-4-9)8-5-15/h1-2,9,18H,3-8,16H2
InChIKeyLNJSBOMJBDKZFN-UHFFFAOYSA-N
XLogP1.84
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 51.84
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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Related Compounds

6-amino-3-chloro-2-(oxan-4-ylsulfonyl)phenol
CID 123742707
6-amino-3-chloro-2-piperidin-4-ylsulfonylphenol
CID 134594439
6-amino-3-chloro-2-(oxolan-3-ylsulfonyl)phenol
CID 118540723
6-amino-3-chloro-2-[(1S,3S)-3-hydroxycyclohexyl]sulfonylphenol
CID 118554748
6-amino-3-chloro-2-[3-(dimethylamino)cyclobutyl]sulfonylphenol
CID 118540699
6-amino-3-chloro-2-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylphenol
CID 67077102
6-amino-3-chloro-2-[(1R,2S)-2-(dimethylamino)cyclopentyl]sulfonylphenol
CID 118540832
6-amino-3-chloro-2-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol;ethane
CID 144967064
[4-(2,4,6-trimethylphenyl)sulfonylpiperidin-1-yl]methanamine
CID 21260407
1-[4-chloro-3-[1-(2,2-difluoroethyl)piperidin-4-yl]sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)urea
CID 123888434
tert-butyl 4-[(3-amino-6-chloro-2-hydroxyphenyl)sulfonylamino]piperidine-1-carboxylate
CID 143568268
4-(2-chlorophenyl)sulfonyl-1-[2-(4-fluorophenyl)ethyl]piperidine;hydrochloride
CID 141037067

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-chloro-2-[1-(2-fluoroethyl)piperidin-4-yl]sulfonylphenol?
The IUPAC name of 6-amino-3-chloro-2-[1-(2-fluoroethyl)piperidin-4-yl]sulfonylphenol (CID 118554774) is 6-amino-3-chloro-2-[1-(2-fluoroethyl)piperidin-4-yl]sulfonylphenol.
What is the SMILES notation for 6-amino-3-chloro-2-[1-(2-fluoroethyl)piperidin-4-yl]sulfonylphenol?
The canonical SMILES for 6-amino-3-chloro-2-[1-(2-fluoroethyl)piperidin-4-yl]sulfonylphenol is Nc1ccc(Cl)c(S(=O)(=O)C2CCN(CCF)CC2)c1O.
What is the InChIKey of 6-amino-3-chloro-2-[1-(2-fluoroethyl)piperidin-4-yl]sulfonylphenol?
The InChIKey is LNJSBOMJBDKZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O3S/c14-10-1-2-11(16)12(18)13(10)21(19,20)9-3-6-17(7-4-9)8-5-15/h1-2,9,18H,3-8,16H2.
What are the key properties of 6-amino-3-chloro-2-[1-(2-fluoroethyl)piperidin-4-yl]sulfonylphenol?
6-amino-3-chloro-2-[1-(2-fluoroethyl)piperidin-4-yl]sulfonylphenol has a molecular weight of 336.82 g/mol, XLogP of 1.84, 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-fluoroethyl)piperidin-4-yl]sulfonylphenol is sourced from PubChem (CID 118554774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).