N-[(4-methylsulfonylphenyl)methyl]-3-piperidin-2-ylpropan-1-amine

C16H26N2O2S — CID 62212890

IUPACN-[(4-methylsulfonylphenyl)methyl]-3-piperidin-2-ylpropan-1-amine
SMILESCS(=O)(=O)c1ccc(CNCCCC2CCCCN2)cc1
InChIInChI=1S/C16H26N2O2S/c1-21(19,20)16-9-7-14(8-10-16)13-17-11-4-6-15-5-2-3-12-18-15/h7-10,15,17-18H,2-6,11-13H2,1H3
InChIKeyVJIMGBBXQPOAHG-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.10
Rot. Bonds7

About N-[(4-methylsulfonylphenyl)methyl]-3-piperidin-2-ylpropan-1-amine

N-[(4-methylsulfonylphenyl)methyl]-3-piperidin-2-ylpropan-1-amine (PubChem CID 62212890) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is N-[(4-methylsulfonylphenyl)methyl]-3-piperidin-2-ylpropan-1-amine.

Molecular Properties

Compound NameN-[(4-methylsulfonylphenyl)methyl]-3-piperidin-2-ylpropan-1-amine
PubChem CID62212890
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC NameN-[(4-methylsulfonylphenyl)methyl]-3-piperidin-2-ylpropan-1-amine
SMILESCS(=O)(=O)c1ccc(CNCCCC2CCCCN2)cc1
InChIInChI=1S/C16H26N2O2S/c1-21(19,20)16-9-7-14(8-10-16)13-17-11-4-6-15-5-2-3-12-18-15/h7-10,15,17-18H,2-6,11-13H2,1H3
InChIKeyVJIMGBBXQPOAHG-UHFFFAOYSA-N
XLogP2.10
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(4-methylsulfonylphenyl)methyl]-3-piperidin-2-ylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-methylsulfonylphenyl)methyl]-1-piperidin-2-ylpropan-2-amine
CID 79538390
N,N'-bis[3-[(4-methylsulfonylphenyl)methylamino]propyl]heptane-1,7-diamine;tetrahydrochloride
CID 14791342
2-(azepan-2-yl)-1-(4-methylsulfonylphenyl)ethanone
CID 81467196
N-[(4-tert-butylphenyl)methyl]-2-pyrrolidin-2-ylethanamine
CID 115210269
N-(furan-2-ylmethyl)-3-piperidin-2-ylpropan-1-amine
CID 62212334
1-(2-methylpyrrolidin-3-yl)-N-[(4-methylsulfonylphenyl)methyl]methanamine
CID 79385143
4-ethyl-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide
CID 104972462
N-benzyl-2-piperidin-2-ylethanamine;1,3-difluoro-5-methylbenzene
CID 143196331
(2R)-2-(4-methylsulfonylphenyl)piperidine;hydrochloride
CID 171195302
N-[2-(4-ethylphenyl)ethyl]-2-piperidin-2-ylethanamine
CID 115211157
3-methylsulfonyl-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106638054
3,4-dimethyl-N-(piperidin-2-ylmethyl)benzenesulfonamide
CID 43120052

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfonylphenyl)methyl]-3-piperidin-2-ylpropan-1-amine?
The IUPAC name of N-[(4-methylsulfonylphenyl)methyl]-3-piperidin-2-ylpropan-1-amine (CID 62212890) is N-[(4-methylsulfonylphenyl)methyl]-3-piperidin-2-ylpropan-1-amine.
What is the SMILES notation for N-[(4-methylsulfonylphenyl)methyl]-3-piperidin-2-ylpropan-1-amine?
The canonical SMILES for N-[(4-methylsulfonylphenyl)methyl]-3-piperidin-2-ylpropan-1-amine is CS(=O)(=O)c1ccc(CNCCCC2CCCCN2)cc1.
What is the InChIKey of N-[(4-methylsulfonylphenyl)methyl]-3-piperidin-2-ylpropan-1-amine?
The InChIKey is VJIMGBBXQPOAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-21(19,20)16-9-7-14(8-10-16)13-17-11-4-6-15-5-2-3-12-18-15/h7-10,15,17-18H,2-6,11-13H2,1H3.
What are the key properties of N-[(4-methylsulfonylphenyl)methyl]-3-piperidin-2-ylpropan-1-amine?
N-[(4-methylsulfonylphenyl)methyl]-3-piperidin-2-ylpropan-1-amine has a molecular weight of 310.46 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfonylphenyl)methyl]-3-piperidin-2-ylpropan-1-amine is sourced from PubChem (CID 62212890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).