1-[[3-(aminomethyl)phenyl]methylsulfonyl]piperidin-3-ol

C13H20N2O3S — CID 54885391

IUPAC1-[[3-(aminomethyl)phenyl]methylsulfonyl]piperidin-3-ol
SMILESNCc1cccc(CS(=O)(=O)N2CCCC(O)C2)c1
InChIInChI=1S/C13H20N2O3S/c14-8-11-3-1-4-12(7-11)10-19(17,18)15-6-2-5-13(16)9-15/h1,3-4,7,13,16H,2,5-6,8-10,14H2
InChIKeyITXXJGNPNJIFHL-UHFFFAOYSA-N
MW284.38 g/mol
LogP0.43
Rot. Bonds4

About 1-[[3-(aminomethyl)phenyl]methylsulfonyl]piperidin-3-ol

1-[[3-(aminomethyl)phenyl]methylsulfonyl]piperidin-3-ol (PubChem CID 54885391) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 1-[[3-(aminomethyl)phenyl]methylsulfonyl]piperidin-3-ol.

Molecular Properties

Compound Name1-[[3-(aminomethyl)phenyl]methylsulfonyl]piperidin-3-ol
PubChem CID54885391
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name1-[[3-(aminomethyl)phenyl]methylsulfonyl]piperidin-3-ol
SMILESNCc1cccc(CS(=O)(=O)N2CCCC(O)C2)c1
InChIInChI=1S/C13H20N2O3S/c14-8-11-3-1-4-12(7-11)10-19(17,18)15-6-2-5-13(16)9-15/h1,3-4,7,13,16H,2,5-6,8-10,14H2
InChIKeyITXXJGNPNJIFHL-UHFFFAOYSA-N
XLogP0.43
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-benzylsulfonylpiperidin-3-ol
CID 92966032
3-[1-[[3-(aminomethyl)phenyl]methylsulfonyl]pyrrolidin-2-yl]propan-1-ol
CID 62480272
1-[(3-methylphenyl)methylsulfonyl]piperidin-3-amine;hydrochloride
CID 119959520
1-[(3-aminophenyl)methylsulfonyl]-3-methylpiperidin-4-ol
CID 114677570
2-[1-[(3-aminophenyl)methylsulfonyl]piperidin-3-yl]ethanol
CID 107211950
1-[(2,4-difluorophenyl)methylsulfonyl]piperidin-3-ol
CID 110018860
(3R)-1-(3-ethylphenyl)sulfonylpiperidin-3-ol
CID 166824771
3-[[3-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzoic acid
CID 43590279
3-[[3-(methoxymethyl)piperidin-1-yl]sulfonylmethyl]aniline
CID 106585690
[(3R)-1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 92641668
1-benzylsulfonylpiperidine-3-carboxylic acid
CID 16773365
[4-[(4-methylazepan-1-yl)sulfonylmethyl]phenyl]methanamine
CID 63623208

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(aminomethyl)phenyl]methylsulfonyl]piperidin-3-ol?
The IUPAC name of 1-[[3-(aminomethyl)phenyl]methylsulfonyl]piperidin-3-ol (CID 54885391) is 1-[[3-(aminomethyl)phenyl]methylsulfonyl]piperidin-3-ol.
What is the SMILES notation for 1-[[3-(aminomethyl)phenyl]methylsulfonyl]piperidin-3-ol?
The canonical SMILES for 1-[[3-(aminomethyl)phenyl]methylsulfonyl]piperidin-3-ol is NCc1cccc(CS(=O)(=O)N2CCCC(O)C2)c1.
What is the InChIKey of 1-[[3-(aminomethyl)phenyl]methylsulfonyl]piperidin-3-ol?
The InChIKey is ITXXJGNPNJIFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c14-8-11-3-1-4-12(7-11)10-19(17,18)15-6-2-5-13(16)9-15/h1,3-4,7,13,16H,2,5-6,8-10,14H2.
What are the key properties of 1-[[3-(aminomethyl)phenyl]methylsulfonyl]piperidin-3-ol?
1-[[3-(aminomethyl)phenyl]methylsulfonyl]piperidin-3-ol has a molecular weight of 284.38 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(aminomethyl)phenyl]methylsulfonyl]piperidin-3-ol is sourced from PubChem (CID 54885391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).