2-benzylsulfonyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone

C15H21NO4S — CID 1094085

IUPAC2-benzylsulfonyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
SMILESC[C@@H]1CN(C(=O)CS(=O)(=O)Cc2ccccc2)C[C@@H](C)O1
InChIInChI=1S/C15H21NO4S/c1-12-8-16(9-13(2)20-12)15(17)11-21(18,19)10-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyBHBPXWVVBSVXNP-CHWSQXEVSA-N
MW311.40 g/mol
LogP1.24
Rot. Bonds4

About 2-benzylsulfonyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone

2-benzylsulfonyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone (PubChem CID 1094085) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 2-benzylsulfonyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-benzylsulfonyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
PubChem CID1094085
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name2-benzylsulfonyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
SMILESC[C@@H]1CN(C(=O)CS(=O)(=O)Cc2ccccc2)C[C@@H](C)O1
InChIInChI=1S/C15H21NO4S/c1-12-8-16(9-13(2)20-12)15(17)11-21(18,19)10-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyBHBPXWVVBSVXNP-CHWSQXEVSA-N
XLogP1.24
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,6-dimethylmorpholin-4-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethanone
CID 86989411
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-phenylbutan-1-one
CID 807657
2-benzylsulfanyl-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 889316
2-benzylsulfanyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 889317
N-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-2-phenylacetamide
CID 51160848
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-(4-phenylphenyl)ethanone
CID 973340
2-[(3-bromophenyl)methylsulfonyl]-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethanone
CID 124589919
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[4-(methylsulfonylmethyl)phenyl]methanone
CID 27660858
(2S)-2-amino-1-(2,6-dimethylmorpholin-4-yl)-3-phenylpropan-1-one
CID 61148531
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-methoxyphenyl)sulfonylethanone
CID 7082114
2-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methylsulfonyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 127814234
(3S)-3-benzyl-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-1-methylpiperazine-2,5-dione
CID 165420025

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone?
The IUPAC name of 2-benzylsulfonyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone (CID 1094085) is 2-benzylsulfonyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone.
What is the SMILES notation for 2-benzylsulfonyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone?
The canonical SMILES for 2-benzylsulfonyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone is C[C@@H]1CN(C(=O)CS(=O)(=O)Cc2ccccc2)C[C@@H](C)O1.
What is the InChIKey of 2-benzylsulfonyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone?
The InChIKey is BHBPXWVVBSVXNP-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-12-8-16(9-13(2)20-12)15(17)11-21(18,19)10-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of 2-benzylsulfonyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone?
2-benzylsulfonyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone has a molecular weight of 311.40 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone is sourced from PubChem (CID 1094085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).