3-phenoxypropyl 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate

C22H28N2O6S — CID 55568899

IUPAC3-phenoxypropyl 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate
SMILESCN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)OCCCOc2ccccc2)c1
InChIInChI=1S/C22H28N2O6S/c1-23(2)31(26,27)19-9-10-21(24-11-15-28-16-12-24)20(17-19)22(25)30-14-6-13-29-18-7-4-3-5-8-18/h3-5,7-10,17H,6,11-16H2,1-2H3
InChIKeyQJXYLLRGKXMTSQ-UHFFFAOYSA-N
MW448.54 g/mol
LogP2.40
Rot. Bonds9

About 3-phenoxypropyl 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate

3-phenoxypropyl 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate (PubChem CID 55568899) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is 3-phenoxypropyl 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate.

Molecular Properties

Compound Name3-phenoxypropyl 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate
PubChem CID55568899
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC Name3-phenoxypropyl 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate
SMILESCN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)OCCCOc2ccccc2)c1
InChIInChI=1S/C22H28N2O6S/c1-23(2)31(26,27)19-9-10-21(24-11-15-28-16-12-24)20(17-19)22(25)30-14-6-13-29-18-7-4-3-5-8-18/h3-5,7-10,17H,6,11-16H2,1-2H3
InChIKeyQJXYLLRGKXMTSQ-UHFFFAOYSA-N
XLogP2.40
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-benzoyloxyethyl 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate
CID 42983355
[2-(3-methoxyphenyl)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate
CID 42985820
[(1S)-1-phenylethyl] 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate
CID 7883877
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate
CID 7883894
(1-methoxy-1-oxopropan-2-yl) 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate
CID 22109188
[(3R,5R)-5-methyl-2-oxooxolan-3-yl] 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate
CID 39964363
3-(4-fluorophenoxy)propyl 2-morpholin-4-yl-5-nitrobenzoate
CID 31431504
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate
CID 42984800
2-oxopropyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 29200680
2-(2-chlorophenoxy)ethyl 2-morpholin-4-yl-5-sulfamoylbenzoate
CID 46815086
ethyl N-[2-[[5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoyl]amino]ethyl]carbamate
CID 56557592
oxan-2-ylmethyl 5-(diethylsulfamoyl)-2-morpholin-4-ylbenzoate
CID 55358452

Frequently Asked Questions

What is the IUPAC name of 3-phenoxypropyl 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate?
The IUPAC name of 3-phenoxypropyl 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate (CID 55568899) is 3-phenoxypropyl 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate.
What is the SMILES notation for 3-phenoxypropyl 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate?
The canonical SMILES for 3-phenoxypropyl 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate is CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)OCCCOc2ccccc2)c1.
What is the InChIKey of 3-phenoxypropyl 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate?
The InChIKey is QJXYLLRGKXMTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-23(2)31(26,27)19-9-10-21(24-11-15-28-16-12-24)20(17-19)22(25)30-14-6-13-29-18-7-4-3-5-8-18/h3-5,7-10,17H,6,11-16H2,1-2H3.
What are the key properties of 3-phenoxypropyl 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate?
3-phenoxypropyl 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate has a molecular weight of 448.54 g/mol, XLogP of 2.40, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxypropyl 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate is sourced from PubChem (CID 55568899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).