1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(4-methylsulfonylphenyl)ethanone

C16H21NO5S — CID 137344868

IUPAC1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(4-methylsulfonylphenyl)ethanone
SMILESCS(=O)(=O)c1ccc(CC(=O)N2CC3C(C2)C3(CO)CO)cc1
InChIInChI=1S/C16H21NO5S/c1-23(21,22)12-4-2-11(3-5-12)6-15(20)17-7-13-14(8-17)16(13,9-18)10-19/h2-5,13-14,18-19H,6-10H2,1H3
InChIKeyOWVRVJRJYWZHDZ-UHFFFAOYSA-N
MW339.41 g/mol
LogP-0.31
Rot. Bonds5

About 1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(4-methylsulfonylphenyl)ethanone

1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(4-methylsulfonylphenyl)ethanone (PubChem CID 137344868) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is 1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(4-methylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(4-methylsulfonylphenyl)ethanone
PubChem CID137344868
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Name1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(4-methylsulfonylphenyl)ethanone
SMILESCS(=O)(=O)c1ccc(CC(=O)N2CC3C(C2)C3(CO)CO)cc1
InChIInChI=1S/C16H21NO5S/c1-23(21,22)12-4-2-11(3-5-12)6-15(20)17-7-13-14(8-17)16(13,9-18)10-19/h2-5,13-14,18-19H,6-10H2,1H3
InChIKeyOWVRVJRJYWZHDZ-UHFFFAOYSA-N
XLogP-0.31
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(4-methylsulfonylphenyl)ethanone with MolForge

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Related Compounds

1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(4-phenylphenyl)ethanone
CID 137341574
(3R,4R)-4-cyclopropyl-1-[2-(4-methylsulfonylphenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 133109698
1-(4-methylpiperazin-1-yl)-2-(4-methylsulfonylphenyl)ethanone
CID 110771273
1-[3-(4-methylphenoxy)azetidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 118776593
(4aS,8aS)-1-methyl-7-[2-(4-methylsulfonylphenyl)acetyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135103539
1-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 155507799
1-[2-(4-methylsulfonylphenyl)aziridin-1-yl]-2-phenylethanone
CID 175343889
2-(4-methylsulfonylphenyl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 70774655
1-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 134702820
3-methyl-1-[2-(4-methylsulfonylphenyl)acetyl]piperidine-3-carbonitrile
CID 131916094
1-[2-(4-ethylsulfonylphenyl)acetyl]piperidine-4-carboxylic acid
CID 119166185
2-(4-fluorophenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
CID 90592908

Frequently Asked Questions

What is the IUPAC name of 1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(4-methylsulfonylphenyl)ethanone?
The IUPAC name of 1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(4-methylsulfonylphenyl)ethanone (CID 137344868) is 1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(4-methylsulfonylphenyl)ethanone.
What is the SMILES notation for 1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(4-methylsulfonylphenyl)ethanone?
The canonical SMILES for 1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(4-methylsulfonylphenyl)ethanone is CS(=O)(=O)c1ccc(CC(=O)N2CC3C(C2)C3(CO)CO)cc1.
What is the InChIKey of 1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(4-methylsulfonylphenyl)ethanone?
The InChIKey is OWVRVJRJYWZHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-23(21,22)12-4-2-11(3-5-12)6-15(20)17-7-13-14(8-17)16(13,9-18)10-19/h2-5,13-14,18-19H,6-10H2,1H3.
What are the key properties of 1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(4-methylsulfonylphenyl)ethanone?
1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(4-methylsulfonylphenyl)ethanone has a molecular weight of 339.41 g/mol, XLogP of -0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(4-methylsulfonylphenyl)ethanone is sourced from PubChem (CID 137344868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).