1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1,4-diazepane

C12H25N3O2S — CID 28746688

IUPAC1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1,4-diazepane
SMILESC[C@@H]1CCC[C@H](C)N1S(=O)(=O)N1CCCNCC1
InChIInChI=1S/C12H25N3O2S/c1-11-5-3-6-12(2)15(11)18(16,17)14-9-4-7-13-8-10-14/h11-13H,3-10H2,1-2H3/t11-,12+
InChIKeyGGNTVAYWHXTNKZ-TXEJJXNPSA-N
MW275.42 g/mol
LogP0.79
Rot. Bonds2

About 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1,4-diazepane

1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1,4-diazepane (PubChem CID 28746688) has the molecular formula C12H25N3O2S and a molecular weight of 275.42 g/mol. Its IUPAC name is 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1,4-diazepane
PubChem CID28746688
Molecular FormulaC12H25N3O2S
Molecular Weight275.42 g/mol
Exact Mass275.17
IUPAC Name1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1,4-diazepane
SMILESC[C@@H]1CCC[C@H](C)N1S(=O)(=O)N1CCCNCC1
InChIInChI=1S/C12H25N3O2S/c1-11-5-3-6-12(2)15(11)18(16,17)14-9-4-7-13-8-10-14/h11-13H,3-10H2,1-2H3/t11-,12+
InChIKeyGGNTVAYWHXTNKZ-TXEJJXNPSA-N
XLogP0.79
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1,4-diazepane?
The IUPAC name of 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1,4-diazepane (CID 28746688) is 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1,4-diazepane?
The canonical SMILES for 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1,4-diazepane is C[C@@H]1CCC[C@H](C)N1S(=O)(=O)N1CCCNCC1.
What is the InChIKey of 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1,4-diazepane?
The InChIKey is GGNTVAYWHXTNKZ-TXEJJXNPSA-N. The full InChI is InChI=1S/C12H25N3O2S/c1-11-5-3-6-12(2)15(11)18(16,17)14-9-4-7-13-8-10-14/h11-13H,3-10H2,1-2H3/t11-,12+.
What are the key properties of 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1,4-diazepane?
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1,4-diazepane has a molecular weight of 275.42 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1,4-diazepane is sourced from PubChem (CID 28746688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).