N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]propan-1-amine

C16H26N2O2S — CID 63879144

IUPACN-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]propan-1-amine
SMILESCCCNCC1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C16H26N2O2S/c1-3-10-17-13-15-8-11-18(12-9-15)21(19,20)16-6-4-14(2)5-7-16/h4-7,15,17H,3,8-13H2,1-2H3
InChIKeyDUKUUFGLRCTLRI-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.40
Rot. Bonds6

About N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]propan-1-amine

N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]propan-1-amine (PubChem CID 63879144) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]propan-1-amine
PubChem CID63879144
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC NameN-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]propan-1-amine
SMILESCCCNCC1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C16H26N2O2S/c1-3-10-17-13-15-8-11-18(12-9-15)21(19,20)16-6-4-14(2)5-7-16/h4-7,15,17H,3,8-13H2,1-2H3
InChIKeyDUKUUFGLRCTLRI-UHFFFAOYSA-N
XLogP2.40
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl]propan-1-amine
CID 63879807
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 11609299
4-methyl-N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]benzenesulfonamide
CID 998279
N-[(2S)-butan-2-yl]-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetamide
CID 92866818
N-[[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]methyl]-2-phenylethanamine
CID 11315184
N-[2-(dimethylamino)ethyl]-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetamide
CID 50767976
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-propylacetamide
CID 31341519
N-[[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]propan-1-amine
CID 63877764
ethyl 3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylcarbamoylamino]propanoate
CID 50822619
1-[4-(propylamino)phenyl]sulfonylpiperidin-4-ol
CID 62144901
4-[(2S)-2-hydroxy-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]phenol
CID 70001951
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]propan-1-amine (CID 63879144) is N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]propan-1-amine is CCCNCC1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]propan-1-amine?
The InChIKey is DUKUUFGLRCTLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-3-10-17-13-15-8-11-18(12-9-15)21(19,20)16-6-4-14(2)5-7-16/h4-7,15,17H,3,8-13H2,1-2H3.
What are the key properties of N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]propan-1-amine?
N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]propan-1-amine has a molecular weight of 310.46 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 63879144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).