2-dimethylphosphoryloxy-1-(1-morpholin-4-ylprop-2-enylsulfonyl)-2-phenylethanone

C17H24NO6PS — CID 174508968

IUPAC2-dimethylphosphoryloxy-1-(1-morpholin-4-ylprop-2-enylsulfonyl)-2-phenylethanone
SMILESC=CC(N1CCOCC1)S(=O)(=O)C(=O)C(OP(C)(C)=O)c1ccccc1
InChIInChI=1S/C17H24NO6PS/c1-4-15(18-10-12-23-13-11-18)26(21,22)17(19)16(24-25(2,3)20)14-8-6-5-7-9-14/h4-9,15-16H,1,10-13H2,2-3H3
InChIKeySTCXQVHPZQAQPI-UHFFFAOYSA-N
MW401.42 g/mol
LogP2.07
Rot. Bonds7

About 2-dimethylphosphoryloxy-1-(1-morpholin-4-ylprop-2-enylsulfonyl)-2-phenylethanone

2-dimethylphosphoryloxy-1-(1-morpholin-4-ylprop-2-enylsulfonyl)-2-phenylethanone (PubChem CID 174508968) has the molecular formula C17H24NO6PS and a molecular weight of 401.42 g/mol. Its IUPAC name is 2-dimethylphosphoryloxy-1-(1-morpholin-4-ylprop-2-enylsulfonyl)-2-phenylethanone.

Molecular Properties

Compound Name2-dimethylphosphoryloxy-1-(1-morpholin-4-ylprop-2-enylsulfonyl)-2-phenylethanone
PubChem CID174508968
Molecular FormulaC17H24NO6PS
Molecular Weight401.42 g/mol
Exact Mass401.11
IUPAC Name2-dimethylphosphoryloxy-1-(1-morpholin-4-ylprop-2-enylsulfonyl)-2-phenylethanone
SMILESC=CC(N1CCOCC1)S(=O)(=O)C(=O)C(OP(C)(C)=O)c1ccccc1
InChIInChI=1S/C17H24NO6PS/c1-4-15(18-10-12-23-13-11-18)26(21,22)17(19)16(24-25(2,3)20)14-8-6-5-7-9-14/h4-9,15-16H,1,10-13H2,2-3H3
InChIKeySTCXQVHPZQAQPI-UHFFFAOYSA-N
XLogP2.07
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-morpholin-4-ylprop-2-enylsulfonylmethyl acetate
CID 174570141
2-methyl-4-morpholin-4-ylhexa-2,5-dienoic acid
CID 69340391
[(R)-chloro-[hydroxy-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethoxy]phosphoryl]methyl]phosphonic acid
CID 164687025
(3S,4S)-3,4-dimorpholin-4-yl-4-phenylbutan-2-one
CID 680065
(2S)-N,N-dimethyl-2-(4-morpholin-4-ylsulfonylphenoxy)-2-phenylacetamide
CID 9333089
1,2-dimorpholin-4-yl-2-phenylethanone
CID 657415
4-(1-phenylethyl)morpholine;hydrochloride
CID 3057369
7,16-bis[(1R)-1-phenylethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
CID 12990897
2-morpholin-4-yl-2-phenylacetaldehyde;hydrochloride
CID 87063992
ethyl (2S,3S)-2,3-dimorpholin-4-yl-3-phenylpropanoate
CID 680324
ethyl (2R,3S)-3-amino-2-morpholin-4-yl-3-phenylpropanoate
CID 101092086
1,2-dimorpholin-4-yl-2-phenylethanone;hydrochloride
CID 6603248

Frequently Asked Questions

What is the IUPAC name of 2-dimethylphosphoryloxy-1-(1-morpholin-4-ylprop-2-enylsulfonyl)-2-phenylethanone?
The IUPAC name of 2-dimethylphosphoryloxy-1-(1-morpholin-4-ylprop-2-enylsulfonyl)-2-phenylethanone (CID 174508968) is 2-dimethylphosphoryloxy-1-(1-morpholin-4-ylprop-2-enylsulfonyl)-2-phenylethanone.
What is the SMILES notation for 2-dimethylphosphoryloxy-1-(1-morpholin-4-ylprop-2-enylsulfonyl)-2-phenylethanone?
The canonical SMILES for 2-dimethylphosphoryloxy-1-(1-morpholin-4-ylprop-2-enylsulfonyl)-2-phenylethanone is C=CC(N1CCOCC1)S(=O)(=O)C(=O)C(OP(C)(C)=O)c1ccccc1.
What is the InChIKey of 2-dimethylphosphoryloxy-1-(1-morpholin-4-ylprop-2-enylsulfonyl)-2-phenylethanone?
The InChIKey is STCXQVHPZQAQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24NO6PS/c1-4-15(18-10-12-23-13-11-18)26(21,22)17(19)16(24-25(2,3)20)14-8-6-5-7-9-14/h4-9,15-16H,1,10-13H2,2-3H3.
What are the key properties of 2-dimethylphosphoryloxy-1-(1-morpholin-4-ylprop-2-enylsulfonyl)-2-phenylethanone?
2-dimethylphosphoryloxy-1-(1-morpholin-4-ylprop-2-enylsulfonyl)-2-phenylethanone has a molecular weight of 401.42 g/mol, XLogP of 2.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dimethylphosphoryloxy-1-(1-morpholin-4-ylprop-2-enylsulfonyl)-2-phenylethanone is sourced from PubChem (CID 174508968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).