(2S)-4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]-2-methylmorpholine

C19H28N2O5S — CID 51957354

IUPAC(2S)-4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]-2-methylmorpholine
SMILESC[C@H]1CN(C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)CCO1
InChIInChI=1S/C19H28N2O5S/c1-15-14-20(9-12-24-15)16-5-7-21(8-6-16)27(22,23)17-3-4-18-19(13-17)26-11-2-10-25-18/h3-4,13,15-16H,2,5-12,14H2,1H3/t15-/m0/s1
InChIKeyOLIGAUSIKABPJI-HNNXBMFYSA-N
MW396.51 g/mol
LogP1.72
Rot. Bonds3

About (2S)-4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]-2-methylmorpholine

(2S)-4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]-2-methylmorpholine (PubChem CID 51957354) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is (2S)-4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]-2-methylmorpholine.

Molecular Properties

Compound Name(2S)-4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]-2-methylmorpholine
PubChem CID51957354
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Name(2S)-4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]-2-methylmorpholine
SMILESC[C@H]1CN(C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)CCO1
InChIInChI=1S/C19H28N2O5S/c1-15-14-20(9-12-24-15)16-5-7-21(8-6-16)27(22,23)17-3-4-18-19(13-17)26-11-2-10-25-18/h3-4,13,15-16H,2,5-12,14H2,1H3/t15-/m0/s1
InChIKeyOLIGAUSIKABPJI-HNNXBMFYSA-N
XLogP1.72
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]-2-methylmorpholine?
The IUPAC name of (2S)-4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]-2-methylmorpholine (CID 51957354) is (2S)-4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]-2-methylmorpholine.
What is the SMILES notation for (2S)-4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]-2-methylmorpholine?
The canonical SMILES for (2S)-4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]-2-methylmorpholine is C[C@H]1CN(C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)CCO1.
What is the InChIKey of (2S)-4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]-2-methylmorpholine?
The InChIKey is OLIGAUSIKABPJI-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-15-14-20(9-12-24-15)16-5-7-21(8-6-16)27(22,23)17-3-4-18-19(13-17)26-11-2-10-25-18/h3-4,13,15-16H,2,5-12,14H2,1H3/t15-/m0/s1.
What are the key properties of (2S)-4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]-2-methylmorpholine?
(2S)-4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]-2-methylmorpholine has a molecular weight of 396.51 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]-2-methylmorpholine is sourced from PubChem (CID 51957354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).