[4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]phenyl]methanamine

C16H26N2O2S — CID 104967051

IUPAC[4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]phenyl]methanamine
SMILESC[C@@H]1CCC[C@H](C)N1CCS(=O)(=O)c1ccc(CN)cc1
InChIInChI=1S/C16H26N2O2S/c1-13-4-3-5-14(2)18(13)10-11-21(19,20)16-8-6-15(12-17)7-9-16/h6-9,13-14H,3-5,10-12,17H2,1-2H3/t13-,14+
InChIKeyHTRMTOYMWLYCLA-OKILXGFUSA-N
MW310.46 g/mol
LogP2.18
Rot. Bonds5

About [4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]phenyl]methanamine

[4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]phenyl]methanamine (PubChem CID 104967051) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is [4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]phenyl]methanamine
PubChem CID104967051
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name[4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]phenyl]methanamine
SMILESC[C@@H]1CCC[C@H](C)N1CCS(=O)(=O)c1ccc(CN)cc1
InChIInChI=1S/C16H26N2O2S/c1-13-4-3-5-14(2)18(13)10-11-21(19,20)16-8-6-15(12-17)7-9-16/h6-9,13-14H,3-5,10-12,17H2,1-2H3/t13-,14+
InChIKeyHTRMTOYMWLYCLA-OKILXGFUSA-N
XLogP2.18
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]benzonitrile
CID 103722469
3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]benzonitrile
CID 103846901
(4-propylsulfonylphenyl)methanamine
CID 57438061
[4-(2-chloroethylsulfonyl)phenyl]methanamine
CID 19105459
[4-(3-fluoropropylsulfonyl)phenyl]methanamine
CID 84694587
4-(aminomethyl)-N-methyl-N-(1-methylpiperidin-3-yl)benzenesulfonamide
CID 62547305
3-[4-(aminomethyl)phenyl]sulfonyl-N-[3-[4-(aminomethyl)phenyl]sulfonylpropyl]-N-methylpropan-1-amine
CID 70313018
[4-(2,3-dimethylpiperidin-1-yl)sulfonylphenyl]methanamine
CID 55040179
2-(2,6-dimethylpiperidin-1-yl)ethanethiol
CID 19607260
[4-[2-(1-methylpyrazol-4-yl)oxyethylsulfonyl]phenyl]methanamine
CID 116792499
[4-[(2,6-dimethylpiperidin-1-yl)methyl]-3-methylphenyl]methanamine
CID 114478552
[1-(2-tert-butylsulfonylethyl)-6-methylpiperidin-2-yl]methanamine
CID 106725692

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]phenyl]methanamine?
The IUPAC name of [4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]phenyl]methanamine (CID 104967051) is [4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]phenyl]methanamine.
What is the SMILES notation for [4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]phenyl]methanamine?
The canonical SMILES for [4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]phenyl]methanamine is C[C@@H]1CCC[C@H](C)N1CCS(=O)(=O)c1ccc(CN)cc1.
What is the InChIKey of [4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]phenyl]methanamine?
The InChIKey is HTRMTOYMWLYCLA-OKILXGFUSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-13-4-3-5-14(2)18(13)10-11-21(19,20)16-8-6-15(12-17)7-9-16/h6-9,13-14H,3-5,10-12,17H2,1-2H3/t13-,14+.
What are the key properties of [4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]phenyl]methanamine?
[4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]phenyl]methanamine has a molecular weight of 310.46 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]phenyl]methanamine is sourced from PubChem (CID 104967051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).