3-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine

C15H20N2O2S — CID 60844774

IUPAC3-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine
SMILESCC1CCCCN1S(=O)(=O)c1ccc(C#CCN)cc1
InChIInChI=1S/C15H20N2O2S/c1-13-5-2-3-12-17(13)20(18,19)15-9-7-14(8-10-15)6-4-11-16/h7-10,13H,2-3,5,11-12,16H2,1H3
InChIKeyDVGYHZYHLGRZHS-UHFFFAOYSA-N
MW292.40 g/mol
LogP1.56
Rot. Bonds2

About 3-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine

3-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine (PubChem CID 60844774) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 3-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine
PubChem CID60844774
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name3-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine
SMILESCC1CCCCN1S(=O)(=O)c1ccc(C#CCN)cc1
InChIInChI=1S/C15H20N2O2S/c1-13-5-2-3-12-17(13)20(18,19)15-9-7-14(8-10-15)6-4-11-16/h7-10,13H,2-3,5,11-12,16H2,1H3
InChIKeyDVGYHZYHLGRZHS-UHFFFAOYSA-N
XLogP1.56
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 51.56
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-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine
CID 60844776
3-[2-(2-methylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine
CID 60844957
(2S)-2-methyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine
CID 1168281
(2S)-1-(4-chlorophenyl)sulfonyl-2-methylpiperidine
CID 668791
3-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine
CID 60846371
(2R)-1-(4-ethoxyphenyl)sulfonyl-2-methylpiperidine
CID 847002
3-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
CID 60845822
2-methyl-1-(4-propylphenyl)sulfonylpiperidine
CID 17375823
N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-2-methylpiperidine-1-sulfonamide
CID 102821759
(2S)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 779289
1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine
CID 60974394
ethane;(2S)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 156877690

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine (CID 60844774) is 3-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine is CC1CCCCN1S(=O)(=O)c1ccc(C#CCN)cc1.
What is the InChIKey of 3-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine?
The InChIKey is DVGYHZYHLGRZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-13-5-2-3-12-17(13)20(18,19)15-9-7-14(8-10-15)6-4-11-16/h7-10,13H,2-3,5,11-12,16H2,1H3.
What are the key properties of 3-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine?
3-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine has a molecular weight of 292.40 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine is sourced from PubChem (CID 60844774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).