1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[methyl-[(2S,3S)-3-methylsulfonylbutan-2-yl]amino]ethanone

C15H30N2O3S — CID 99103987

IUPAC1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[methyl-[(2S,3S)-3-methylsulfonylbutan-2-yl]amino]ethanone
SMILESC[C@@H]([C@H](C)S(C)(=O)=O)N(C)CC(=O)N1[C@@H](C)CCC[C@@H]1C
InChIInChI=1S/C15H30N2O3S/c1-11-8-7-9-12(2)17(11)15(18)10-16(5)13(3)14(4)21(6,19)20/h11-14H,7-10H2,1-6H3/t11-,12-,13-,14-/m0/s1
InChIKeyBQSMUFXGLRLKIO-XUXIUFHCSA-N
MW318.48 g/mol
LogP1.53
Rot. Bonds5

About 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[methyl-[(2S,3S)-3-methylsulfonylbutan-2-yl]amino]ethanone

1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[methyl-[(2S,3S)-3-methylsulfonylbutan-2-yl]amino]ethanone (PubChem CID 99103987) has the molecular formula C15H30N2O3S and a molecular weight of 318.48 g/mol. Its IUPAC name is 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[methyl-[(2S,3S)-3-methylsulfonylbutan-2-yl]amino]ethanone.

Molecular Properties

Compound Name1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[methyl-[(2S,3S)-3-methylsulfonylbutan-2-yl]amino]ethanone
PubChem CID99103987
Molecular FormulaC15H30N2O3S
Molecular Weight318.48 g/mol
Exact Mass318.20
IUPAC Name1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[methyl-[(2S,3S)-3-methylsulfonylbutan-2-yl]amino]ethanone
SMILESC[C@@H]([C@H](C)S(C)(=O)=O)N(C)CC(=O)N1[C@@H](C)CCC[C@@H]1C
InChIInChI=1S/C15H30N2O3S/c1-11-8-7-9-12(2)17(11)15(18)10-16(5)13(3)14(4)21(6,19)20/h11-14H,7-10H2,1-6H3/t11-,12-,13-,14-/m0/s1
InChIKeyBQSMUFXGLRLKIO-XUXIUFHCSA-N
XLogP1.53
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.48
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[methyl-[(2S,3S)-3-methylsulfonylbutan-2-yl]amino]ethanone?
The IUPAC name of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[methyl-[(2S,3S)-3-methylsulfonylbutan-2-yl]amino]ethanone (CID 99103987) is 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[methyl-[(2S,3S)-3-methylsulfonylbutan-2-yl]amino]ethanone.
What is the SMILES notation for 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[methyl-[(2S,3S)-3-methylsulfonylbutan-2-yl]amino]ethanone?
The canonical SMILES for 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[methyl-[(2S,3S)-3-methylsulfonylbutan-2-yl]amino]ethanone is C[C@@H]([C@H](C)S(C)(=O)=O)N(C)CC(=O)N1[C@@H](C)CCC[C@@H]1C.
What is the InChIKey of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[methyl-[(2S,3S)-3-methylsulfonylbutan-2-yl]amino]ethanone?
The InChIKey is BQSMUFXGLRLKIO-XUXIUFHCSA-N. The full InChI is InChI=1S/C15H30N2O3S/c1-11-8-7-9-12(2)17(11)15(18)10-16(5)13(3)14(4)21(6,19)20/h11-14H,7-10H2,1-6H3/t11-,12-,13-,14-/m0/s1.
What are the key properties of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[methyl-[(2S,3S)-3-methylsulfonylbutan-2-yl]amino]ethanone?
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[methyl-[(2S,3S)-3-methylsulfonylbutan-2-yl]amino]ethanone has a molecular weight of 318.48 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[methyl-[(2S,3S)-3-methylsulfonylbutan-2-yl]amino]ethanone is sourced from PubChem (CID 99103987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).