1-[(3-methylphenyl)methylsulfonyl]piperidin-3-amine;hydrochloride

C13H21ClN2O2S — CID 119959520

IUPAC1-[(3-methylphenyl)methylsulfonyl]piperidin-3-amine;hydrochloride
SMILESCc1cccc(CS(=O)(=O)N2CCCC(N)C2)c1.Cl
InChIInChI=1S/C13H20N2O2S.ClH/c1-11-4-2-5-12(8-11)10-18(16,17)15-7-3-6-13(14)9-15;/h2,4-5,8,13H,3,6-7,9-10,14H2,1H3;1H
InChIKeyRWDFBEUQVWOFNV-UHFFFAOYSA-N
MW304.84 g/mol
LogP1.67
Rot. Bonds3

About 1-[(3-methylphenyl)methylsulfonyl]piperidin-3-amine;hydrochloride

1-[(3-methylphenyl)methylsulfonyl]piperidin-3-amine;hydrochloride (PubChem CID 119959520) has the molecular formula C13H21ClN2O2S and a molecular weight of 304.84 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methylsulfonyl]piperidin-3-amine;hydrochloride.

Molecular Properties

Compound Name1-[(3-methylphenyl)methylsulfonyl]piperidin-3-amine;hydrochloride
PubChem CID119959520
Molecular FormulaC13H21ClN2O2S
Molecular Weight304.84 g/mol
Exact Mass304.10
IUPAC Name1-[(3-methylphenyl)methylsulfonyl]piperidin-3-amine;hydrochloride
SMILESCc1cccc(CS(=O)(=O)N2CCCC(N)C2)c1.Cl
InChIInChI=1S/C13H20N2O2S.ClH/c1-11-4-2-5-12(8-11)10-18(16,17)15-7-3-6-13(14)9-15;/h2,4-5,8,13H,3,6-7,9-10,14H2,1H3;1H
InChIKeyRWDFBEUQVWOFNV-UHFFFAOYSA-N
XLogP1.67
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.84
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-3-amine;hydrochloride
CID 119959718
[(2R)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidin-2-yl]methanamine
CID 124695078
2-cyclopropyl-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine
CID 110871848
5-bromo-2-[[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]methoxy]pyrimidine
CID 138988558
1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine
CID 110819012
(3S)-1-(pyridin-4-ylmethylsulfonyl)piperidin-3-amine
CID 97165359
(4-fluorophenyl)-[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]methanone
CID 110394842
(3R)-3-methyl-1-[(3-methylphenyl)methylsulfonyl]piperazine
CID 124619149
3-cyclopropyl-5-[[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]methyl]-1,2,4-oxadiazole
CID 90641772
3-[(3-aminopyrrolidin-1-yl)sulfonylmethyl]benzoic acid
CID 62067855
(3S)-1-[(3-methylphenyl)methyl]piperidin-3-amine
CID 24904607
3-(benzenesulfonyl)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine
CID 90584961

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)methylsulfonyl]piperidin-3-amine;hydrochloride?
The IUPAC name of 1-[(3-methylphenyl)methylsulfonyl]piperidin-3-amine;hydrochloride (CID 119959520) is 1-[(3-methylphenyl)methylsulfonyl]piperidin-3-amine;hydrochloride.
What is the SMILES notation for 1-[(3-methylphenyl)methylsulfonyl]piperidin-3-amine;hydrochloride?
The canonical SMILES for 1-[(3-methylphenyl)methylsulfonyl]piperidin-3-amine;hydrochloride is Cc1cccc(CS(=O)(=O)N2CCCC(N)C2)c1.Cl.
What is the InChIKey of 1-[(3-methylphenyl)methylsulfonyl]piperidin-3-amine;hydrochloride?
The InChIKey is RWDFBEUQVWOFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S.ClH/c1-11-4-2-5-12(8-11)10-18(16,17)15-7-3-6-13(14)9-15;/h2,4-5,8,13H,3,6-7,9-10,14H2,1H3;1H.
What are the key properties of 1-[(3-methylphenyl)methylsulfonyl]piperidin-3-amine;hydrochloride?
1-[(3-methylphenyl)methylsulfonyl]piperidin-3-amine;hydrochloride has a molecular weight of 304.84 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methylsulfonyl]piperidin-3-amine;hydrochloride is sourced from PubChem (CID 119959520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).