3-[[(S)-methylsulfinyl]methyl]-N-[(2S)-oxan-2-yl]oxybenzamide

C14H19NO4S — CID 95156522

IUPAC3-[[(S)-methylsulfinyl]methyl]-N-[(2S)-oxan-2-yl]oxybenzamide
SMILESC[S@](=O)Cc1cccc(C(=O)NO[C@H]2CCCCO2)c1
InChIInChI=1S/C14H19NO4S/c1-20(17)10-11-5-4-6-12(9-11)14(16)15-19-13-7-2-3-8-18-13/h4-6,9,13H,2-3,7-8,10H2,1H3,(H,15,16)/t13-,20-/m0/s1
InChIKeyJZOLDWUPUCGOLV-RBZFPXEDSA-N
MW297.38 g/mol
LogP1.75
Rot. Bonds5

About 3-[[(S)-methylsulfinyl]methyl]-N-[(2S)-oxan-2-yl]oxybenzamide

3-[[(S)-methylsulfinyl]methyl]-N-[(2S)-oxan-2-yl]oxybenzamide (PubChem CID 95156522) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-[[(S)-methylsulfinyl]methyl]-N-[(2S)-oxan-2-yl]oxybenzamide.

Molecular Properties

Compound Name3-[[(S)-methylsulfinyl]methyl]-N-[(2S)-oxan-2-yl]oxybenzamide
PubChem CID95156522
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name3-[[(S)-methylsulfinyl]methyl]-N-[(2S)-oxan-2-yl]oxybenzamide
SMILESC[S@](=O)Cc1cccc(C(=O)NO[C@H]2CCCCO2)c1
InChIInChI=1S/C14H19NO4S/c1-20(17)10-11-5-4-6-12(9-11)14(16)15-19-13-7-2-3-8-18-13/h4-6,9,13H,2-3,7-8,10H2,1H3,(H,15,16)/t13-,20-/m0/s1
InChIKeyJZOLDWUPUCGOLV-RBZFPXEDSA-N
XLogP1.75
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(dimethylamino)-N-(oxan-2-yloxy)benzamide
CID 60612522
3-[(3-methylphenyl)methoxy]-N-(oxan-2-yloxy)benzamide
CID 60612242
N-[2-(aminomethyl)cyclopentyl]-3-(methylsulfinylmethyl)benzamide;hydrochloride
CID 119601240
N-(2-amino-1-cyclohexylethyl)-3-(methylsulfinylmethyl)benzamide
CID 119589426
3-benzamido-4-methyl-N-[(2S)-oxan-2-yl]oxybenzamide
CID 52829145
4-chloro-N-(oxan-2-yloxy)benzamide
CID 51103118
5-ethyl-N-(oxan-2-yloxy)furan-2-carboxamide
CID 60613092
N-(oxan-2-yloxy)-3-oxo-2-(2-phenylethyl)-4H-quinoxaline-6-carboxamide
CID 71815541
5-ethyl-2-hydroxy-N-[(2R)-oxan-2-yl]oxybenzamide
CID 95301604
N-(2-methylpiperidin-3-yl)-3-(methylsulfinylmethyl)benzamide;hydrochloride
CID 120576039
3,4,5-trimethoxy-N-(oxan-2-yloxy)benzamide
CID 51103131
3-(oxan-2-yloxymethyl)benzamide
CID 139882771

Frequently Asked Questions

What is the IUPAC name of 3-[[(S)-methylsulfinyl]methyl]-N-[(2S)-oxan-2-yl]oxybenzamide?
The IUPAC name of 3-[[(S)-methylsulfinyl]methyl]-N-[(2S)-oxan-2-yl]oxybenzamide (CID 95156522) is 3-[[(S)-methylsulfinyl]methyl]-N-[(2S)-oxan-2-yl]oxybenzamide.
What is the SMILES notation for 3-[[(S)-methylsulfinyl]methyl]-N-[(2S)-oxan-2-yl]oxybenzamide?
The canonical SMILES for 3-[[(S)-methylsulfinyl]methyl]-N-[(2S)-oxan-2-yl]oxybenzamide is C[S@](=O)Cc1cccc(C(=O)NO[C@H]2CCCCO2)c1.
What is the InChIKey of 3-[[(S)-methylsulfinyl]methyl]-N-[(2S)-oxan-2-yl]oxybenzamide?
The InChIKey is JZOLDWUPUCGOLV-RBZFPXEDSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-20(17)10-11-5-4-6-12(9-11)14(16)15-19-13-7-2-3-8-18-13/h4-6,9,13H,2-3,7-8,10H2,1H3,(H,15,16)/t13-,20-/m0/s1.
What are the key properties of 3-[[(S)-methylsulfinyl]methyl]-N-[(2S)-oxan-2-yl]oxybenzamide?
3-[[(S)-methylsulfinyl]methyl]-N-[(2S)-oxan-2-yl]oxybenzamide has a molecular weight of 297.38 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(S)-methylsulfinyl]methyl]-N-[(2S)-oxan-2-yl]oxybenzamide is sourced from PubChem (CID 95156522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).