1-[(3-aminophenyl)methylsulfonyl]-3-methylpiperidin-4-ol

C13H20N2O3S — CID 114677570

IUPAC1-[(3-aminophenyl)methylsulfonyl]-3-methylpiperidin-4-ol
SMILESCC1CN(S(=O)(=O)Cc2cccc(N)c2)CCC1O
InChIInChI=1S/C13H20N2O3S/c1-10-8-15(6-5-13(10)16)19(17,18)9-11-3-2-4-12(14)7-11/h2-4,7,10,13,16H,5-6,8-9,14H2,1H3
InChIKeyPITXAQDHXIEWST-UHFFFAOYSA-N
MW284.38 g/mol
LogP0.80
Rot. Bonds3

About 1-[(3-aminophenyl)methylsulfonyl]-3-methylpiperidin-4-ol

1-[(3-aminophenyl)methylsulfonyl]-3-methylpiperidin-4-ol (PubChem CID 114677570) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 1-[(3-aminophenyl)methylsulfonyl]-3-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-[(3-aminophenyl)methylsulfonyl]-3-methylpiperidin-4-ol
PubChem CID114677570
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name1-[(3-aminophenyl)methylsulfonyl]-3-methylpiperidin-4-ol
SMILESCC1CN(S(=O)(=O)Cc2cccc(N)c2)CCC1O
InChIInChI=1S/C13H20N2O3S/c1-10-8-15(6-5-13(10)16)19(17,18)9-11-3-2-4-12(14)7-11/h2-4,7,10,13,16H,5-6,8-9,14H2,1H3
InChIKeyPITXAQDHXIEWST-UHFFFAOYSA-N
XLogP0.80
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.80
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

1-benzylsulfonyl-3-methylpiperidin-4-ol
CID 114501633
2-[1-[(3-aminophenyl)methylsulfonyl]piperidin-3-yl]ethanol
CID 107211950
3-[[3-(methoxymethyl)piperidin-1-yl]sulfonylmethyl]aniline
CID 106585690
3-[(4-methylpiperazin-1-yl)sulfonylmethyl]aniline
CID 43255651
3-(morpholin-4-ylsulfonylmethyl)aniline
CID 43255619
1-[[3-(aminomethyl)phenyl]methylsulfonyl]piperidin-3-ol
CID 54885391
3-[(3-aminopyrrolidin-1-yl)sulfonylmethyl]benzoic acid
CID 62067855
[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]methanamine
CID 119971950
3-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidin-4-ol
CID 114680569
1-benzylsulfonyl-N,3-dimethylpiperidin-4-amine
CID 114498856
1-[(3-methylphenyl)methylsulfonyl]piperidin-3-amine;hydrochloride
CID 119959520
ethyl 2-(4-hydroxy-3-methylpiperidin-1-yl)sulfonylacetate
CID 114501652

Frequently Asked Questions

What is the IUPAC name of 1-[(3-aminophenyl)methylsulfonyl]-3-methylpiperidin-4-ol?
The IUPAC name of 1-[(3-aminophenyl)methylsulfonyl]-3-methylpiperidin-4-ol (CID 114677570) is 1-[(3-aminophenyl)methylsulfonyl]-3-methylpiperidin-4-ol.
What is the SMILES notation for 1-[(3-aminophenyl)methylsulfonyl]-3-methylpiperidin-4-ol?
The canonical SMILES for 1-[(3-aminophenyl)methylsulfonyl]-3-methylpiperidin-4-ol is CC1CN(S(=O)(=O)Cc2cccc(N)c2)CCC1O.
What is the InChIKey of 1-[(3-aminophenyl)methylsulfonyl]-3-methylpiperidin-4-ol?
The InChIKey is PITXAQDHXIEWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-10-8-15(6-5-13(10)16)19(17,18)9-11-3-2-4-12(14)7-11/h2-4,7,10,13,16H,5-6,8-9,14H2,1H3.
What are the key properties of 1-[(3-aminophenyl)methylsulfonyl]-3-methylpiperidin-4-ol?
1-[(3-aminophenyl)methylsulfonyl]-3-methylpiperidin-4-ol has a molecular weight of 284.38 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-aminophenyl)methylsulfonyl]-3-methylpiperidin-4-ol is sourced from PubChem (CID 114677570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).