2-[1-[(3-aminophenyl)methylsulfonyl]piperidin-3-yl]ethanol

C14H22N2O3S — CID 107211950

IUPAC2-[1-[(3-aminophenyl)methylsulfonyl]piperidin-3-yl]ethanol
SMILESNc1cccc(CS(=O)(=O)N2CCCC(CCO)C2)c1
InChIInChI=1S/C14H22N2O3S/c15-14-5-1-3-13(9-14)11-20(18,19)16-7-2-4-12(10-16)6-8-17/h1,3,5,9,12,17H,2,4,6-8,10-11,15H2
InChIKeyLZFLMKRCQWRKIY-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.19
Rot. Bonds5

About 2-[1-[(3-aminophenyl)methylsulfonyl]piperidin-3-yl]ethanol

2-[1-[(3-aminophenyl)methylsulfonyl]piperidin-3-yl]ethanol (PubChem CID 107211950) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-[1-[(3-aminophenyl)methylsulfonyl]piperidin-3-yl]ethanol.

Molecular Properties

Compound Name2-[1-[(3-aminophenyl)methylsulfonyl]piperidin-3-yl]ethanol
PubChem CID107211950
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name2-[1-[(3-aminophenyl)methylsulfonyl]piperidin-3-yl]ethanol
SMILESNc1cccc(CS(=O)(=O)N2CCCC(CCO)C2)c1
InChIInChI=1S/C14H22N2O3S/c15-14-5-1-3-13(9-14)11-20(18,19)16-7-2-4-12(10-16)6-8-17/h1,3,5,9,12,17H,2,4,6-8,10-11,15H2
InChIKeyLZFLMKRCQWRKIY-UHFFFAOYSA-N
XLogP1.19
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(methoxymethyl)piperidin-1-yl]sulfonylmethyl]aniline
CID 106585690
3-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid
CID 114797281
3-[[3-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzoic acid
CID 43590279
2-[1-[[4-(aminomethyl)phenyl]methylsulfonyl]pyrrolidin-3-yl]ethanol
CID 114797376
1-[(3-aminophenyl)methylsulfonyl]-3-methylpiperidin-4-ol
CID 114677570
3-[[3-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 43589681
2-[1-(2-aminoethylsulfonyl)piperidin-3-yl]ethanol
CID 107227327
1-[[3-(aminomethyl)phenyl]methylsulfonyl]piperidin-3-ol
CID 54885391
2-[1-(2-aminophenyl)sulfonylpiperidin-3-yl]ethanol
CID 104859249
1-[(3-methylphenyl)methylsulfonyl]piperidin-3-amine;hydrochloride
CID 119959520
1-[(3-fluorophenyl)methylsulfonyl]-3-(methoxymethyl)piperidine
CID 121092351
3-[(4-methylpiperazin-1-yl)sulfonylmethyl]aniline
CID 43255651

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-aminophenyl)methylsulfonyl]piperidin-3-yl]ethanol?
The IUPAC name of 2-[1-[(3-aminophenyl)methylsulfonyl]piperidin-3-yl]ethanol (CID 107211950) is 2-[1-[(3-aminophenyl)methylsulfonyl]piperidin-3-yl]ethanol.
What is the SMILES notation for 2-[1-[(3-aminophenyl)methylsulfonyl]piperidin-3-yl]ethanol?
The canonical SMILES for 2-[1-[(3-aminophenyl)methylsulfonyl]piperidin-3-yl]ethanol is Nc1cccc(CS(=O)(=O)N2CCCC(CCO)C2)c1.
What is the InChIKey of 2-[1-[(3-aminophenyl)methylsulfonyl]piperidin-3-yl]ethanol?
The InChIKey is LZFLMKRCQWRKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c15-14-5-1-3-13(9-14)11-20(18,19)16-7-2-4-12(10-16)6-8-17/h1,3,5,9,12,17H,2,4,6-8,10-11,15H2.
What are the key properties of 2-[1-[(3-aminophenyl)methylsulfonyl]piperidin-3-yl]ethanol?
2-[1-[(3-aminophenyl)methylsulfonyl]piperidin-3-yl]ethanol has a molecular weight of 298.41 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-aminophenyl)methylsulfonyl]piperidin-3-yl]ethanol is sourced from PubChem (CID 107211950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).