2-(1,3-benzodioxol-5-yl)-1-[2-(methylsulfonylmethyl)morpholin-4-yl]ethanone

C15H19NO6S — CID 136566973

IUPAC2-(1,3-benzodioxol-5-yl)-1-[2-(methylsulfonylmethyl)morpholin-4-yl]ethanone
SMILESCS(=O)(=O)CC1CN(C(=O)Cc2ccc3c(c2)OCO3)CCO1
InChIInChI=1S/C15H19NO6S/c1-23(18,19)9-12-8-16(4-5-20-12)15(17)7-11-2-3-13-14(6-11)22-10-21-13/h2-3,6,12H,4-5,7-10H2,1H3
InChIKeyQWCHRNWIEQJDEU-UHFFFAOYSA-N
MW341.39 g/mol
LogP0.23
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-1-[2-(methylsulfonylmethyl)morpholin-4-yl]ethanone

2-(1,3-benzodioxol-5-yl)-1-[2-(methylsulfonylmethyl)morpholin-4-yl]ethanone (PubChem CID 136566973) has the molecular formula C15H19NO6S and a molecular weight of 341.39 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[2-(methylsulfonylmethyl)morpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[2-(methylsulfonylmethyl)morpholin-4-yl]ethanone
PubChem CID136566973
Molecular FormulaC15H19NO6S
Molecular Weight341.39 g/mol
Exact Mass341.09
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[2-(methylsulfonylmethyl)morpholin-4-yl]ethanone
SMILESCS(=O)(=O)CC1CN(C(=O)Cc2ccc3c(c2)OCO3)CCO1
InChIInChI=1S/C15H19NO6S/c1-23(18,19)9-12-8-16(4-5-20-12)15(17)7-11-2-3-13-14(6-11)22-10-21-13/h2-3,6,12H,4-5,7-10H2,1H3
InChIKeyQWCHRNWIEQJDEU-UHFFFAOYSA-N
XLogP0.23
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-aminophenyl)-1-(2-ethylmorpholin-4-yl)ethanone
CID 43562198
1,3-benzodioxol-5-yl-(2-ethylmorpholin-4-yl)methanone
CID 43070650
N-[[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperidin-3-yl]methyl]methanesulfonamide
CID 47044266
(2S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-methylpiperazine-2-carboxylic acid
CID 95210415
(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125118435
1-[2-(1,3-benzodioxol-5-yl)acetyl]-3-[(dimethylsulfamoylamino)methyl]piperidine
CID 72912279
4-[2-(1,3-benzodioxol-5-yl)acetyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 110805106
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone
CID 97196722
1-[2-(hydroxymethyl)morpholin-4-yl]-2-naphthalen-2-ylethanone
CID 81196890
2-(1,3-benzodioxol-5-yl)-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 162625550
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(2-fluorophenyl)morpholin-4-yl]ethanone
CID 110609346
1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one
CID 82132978

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[2-(methylsulfonylmethyl)morpholin-4-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[2-(methylsulfonylmethyl)morpholin-4-yl]ethanone (CID 136566973) is 2-(1,3-benzodioxol-5-yl)-1-[2-(methylsulfonylmethyl)morpholin-4-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[2-(methylsulfonylmethyl)morpholin-4-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[2-(methylsulfonylmethyl)morpholin-4-yl]ethanone is CS(=O)(=O)CC1CN(C(=O)Cc2ccc3c(c2)OCO3)CCO1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[2-(methylsulfonylmethyl)morpholin-4-yl]ethanone?
The InChIKey is QWCHRNWIEQJDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO6S/c1-23(18,19)9-12-8-16(4-5-20-12)15(17)7-11-2-3-13-14(6-11)22-10-21-13/h2-3,6,12H,4-5,7-10H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[2-(methylsulfonylmethyl)morpholin-4-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-1-[2-(methylsulfonylmethyl)morpholin-4-yl]ethanone has a molecular weight of 341.39 g/mol, XLogP of 0.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[2-(methylsulfonylmethyl)morpholin-4-yl]ethanone is sourced from PubChem (CID 136566973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).