2-[1-(4-amino-3-fluorophenyl)sulfonylpiperidin-4-yl]oxyethanol

C13H19FN2O4S — CID 82846393

IUPAC2-[1-(4-amino-3-fluorophenyl)sulfonylpiperidin-4-yl]oxyethanol
SMILESNc1ccc(S(=O)(=O)N2CCC(OCCO)CC2)cc1F
InChIInChI=1S/C13H19FN2O4S/c14-12-9-11(1-2-13(12)15)21(18,19)16-5-3-10(4-6-16)20-8-7-17/h1-2,9-10,17H,3-8,15H2
InChIKeyKQEQYSSFUKBMSB-UHFFFAOYSA-N
MW318.37 g/mol
LogP0.57
Rot. Bonds5

About 2-[1-(4-amino-3-fluorophenyl)sulfonylpiperidin-4-yl]oxyethanol

2-[1-(4-amino-3-fluorophenyl)sulfonylpiperidin-4-yl]oxyethanol (PubChem CID 82846393) has the molecular formula C13H19FN2O4S and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-[1-(4-amino-3-fluorophenyl)sulfonylpiperidin-4-yl]oxyethanol.

Molecular Properties

Compound Name2-[1-(4-amino-3-fluorophenyl)sulfonylpiperidin-4-yl]oxyethanol
PubChem CID82846393
Molecular FormulaC13H19FN2O4S
Molecular Weight318.37 g/mol
Exact Mass318.10
IUPAC Name2-[1-(4-amino-3-fluorophenyl)sulfonylpiperidin-4-yl]oxyethanol
SMILESNc1ccc(S(=O)(=O)N2CCC(OCCO)CC2)cc1F
InChIInChI=1S/C13H19FN2O4S/c14-12-9-11(1-2-13(12)15)21(18,19)16-5-3-10(4-6-16)20-8-7-17/h1-2,9-10,17H,3-8,15H2
InChIKeyKQEQYSSFUKBMSB-UHFFFAOYSA-N
XLogP0.57
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3-amino-4-methylphenyl)sulfonylpiperidin-4-yl]oxyethanol
CID 82012319
2-fluoro-4-(4-methoxypiperidin-1-yl)sulfonylaniline
CID 82844541
2-[1-(4-amino-3-fluorophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 114796820
2-[1-[3-(aminomethyl)phenyl]sulfonylpiperidin-4-yl]oxyethanol
CID 82012695
methyl 1-(4-amino-3-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 82845277
3-fluoro-4-[4-(2-hydroxyethoxy)piperidin-1-yl]benzenesulfonamide
CID 82685589
3-[1-(3,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992838
2-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]oxyethanol
CID 82012317
4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluoroaniline
CID 82844575
1-(4-amino-3-fluorophenyl)sulfonyl-N,N-diethylpyrrolidin-3-amine
CID 82846137
3-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-ol;1-fluoro-4-methylbenzene
CID 142175614
2-[4-(3-amino-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanol
CID 43501311

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-amino-3-fluorophenyl)sulfonylpiperidin-4-yl]oxyethanol?
The IUPAC name of 2-[1-(4-amino-3-fluorophenyl)sulfonylpiperidin-4-yl]oxyethanol (CID 82846393) is 2-[1-(4-amino-3-fluorophenyl)sulfonylpiperidin-4-yl]oxyethanol.
What is the SMILES notation for 2-[1-(4-amino-3-fluorophenyl)sulfonylpiperidin-4-yl]oxyethanol?
The canonical SMILES for 2-[1-(4-amino-3-fluorophenyl)sulfonylpiperidin-4-yl]oxyethanol is Nc1ccc(S(=O)(=O)N2CCC(OCCO)CC2)cc1F.
What is the InChIKey of 2-[1-(4-amino-3-fluorophenyl)sulfonylpiperidin-4-yl]oxyethanol?
The InChIKey is KQEQYSSFUKBMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O4S/c14-12-9-11(1-2-13(12)15)21(18,19)16-5-3-10(4-6-16)20-8-7-17/h1-2,9-10,17H,3-8,15H2.
What are the key properties of 2-[1-(4-amino-3-fluorophenyl)sulfonylpiperidin-4-yl]oxyethanol?
2-[1-(4-amino-3-fluorophenyl)sulfonylpiperidin-4-yl]oxyethanol has a molecular weight of 318.37 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-amino-3-fluorophenyl)sulfonylpiperidin-4-yl]oxyethanol is sourced from PubChem (CID 82846393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).