3-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine

C16H22N2O2S — CID 60846371

IUPAC3-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(C#CCN)cc2)C1
InChIInChI=1S/C16H22N2O2S/c1-13-10-14(2)12-18(11-13)21(19,20)16-7-5-15(6-8-16)4-3-9-17/h5-8,13-14H,9-12,17H2,1-2H3
InChIKeyWBOHEYJPPKPMOK-UHFFFAOYSA-N
MW306.43 g/mol
LogP1.66
Rot. Bonds2

About 3-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine

3-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine (PubChem CID 60846371) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 3-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine
PubChem CID60846371
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name3-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(C#CCN)cc2)C1
InChIInChI=1S/C16H22N2O2S/c1-13-10-14(2)12-18(11-13)21(19,20)16-7-5-15(6-8-16)4-3-9-17/h5-8,13-14H,9-12,17H2,1-2H3
InChIKeyWBOHEYJPPKPMOK-UHFFFAOYSA-N
XLogP1.66
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine
CID 60844085
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzenesulfonamide
CID 94176618
3-[4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]prop-2-yn-1-amine
CID 64598667
3-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine
CID 60844774
3-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
CID 79180844
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride
CID 50987777
3,5-dimethyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine
CID 17441399
(3R,5R)-1-(4-fluorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 755984
1-(4-tert-butylphenyl)sulfonyl-3,5-dimethylpiperidine
CID 2950793
(3S,5S)-3,5-dimethyl-1-(4-propoxyphenyl)sulfonylpiperidine
CID 2294126
N-(3-aminopropyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzenesulfonamide
CID 119962294

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine (CID 60846371) is 3-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine is CC1CC(C)CN(S(=O)(=O)c2ccc(C#CCN)cc2)C1.
What is the InChIKey of 3-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine?
The InChIKey is WBOHEYJPPKPMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-13-10-14(2)12-18(11-13)21(19,20)16-7-5-15(6-8-16)4-3-9-17/h5-8,13-14H,9-12,17H2,1-2H3.
What are the key properties of 3-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine?
3-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine has a molecular weight of 306.43 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine is sourced from PubChem (CID 60846371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).