[1-(3-chlorophenyl)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate

C22H25ClN2O6S — CID 22109208

IUPAC[1-(3-chlorophenyl)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate
SMILESCC(OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C22H25ClN2O6S/c1-15(21(26)16-5-4-6-17(23)13-16)31-22(27)19-14-18(32(28,29)24(2)3)7-8-20(19)25-9-11-30-12-10-25/h4-8,13-15H,9-12H2,1-3H3
InChIKeyVICVYAUGSMUKPV-UHFFFAOYSA-N
MW480.97 g/mol
LogP2.86
Rot. Bonds7

About [1-(3-chlorophenyl)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate

[1-(3-chlorophenyl)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate (PubChem CID 22109208) has the molecular formula C22H25ClN2O6S and a molecular weight of 480.97 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate
PubChem CID22109208
Molecular FormulaC22H25ClN2O6S
Molecular Weight480.97 g/mol
Exact Mass480.11
IUPAC Name[1-(3-chlorophenyl)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate
SMILESCC(OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C22H25ClN2O6S/c1-15(21(26)16-5-4-6-17(23)13-16)31-22(27)19-14-18(32(28,29)24(2)3)7-8-20(19)25-9-11-30-12-10-25/h4-8,13-15H,9-12H2,1-3H3
InChIKeyVICVYAUGSMUKPV-UHFFFAOYSA-N
XLogP2.86
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.97
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate?
The IUPAC name of [1-(3-chlorophenyl)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate (CID 22109208) is [1-(3-chlorophenyl)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate.
What is the SMILES notation for [1-(3-chlorophenyl)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate?
The canonical SMILES for [1-(3-chlorophenyl)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate is CC(OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1)C(=O)c1cccc(Cl)c1.
What is the InChIKey of [1-(3-chlorophenyl)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate?
The InChIKey is VICVYAUGSMUKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O6S/c1-15(21(26)16-5-4-6-17(23)13-16)31-22(27)19-14-18(32(28,29)24(2)3)7-8-20(19)25-9-11-30-12-10-25/h4-8,13-15H,9-12H2,1-3H3.
What are the key properties of [1-(3-chlorophenyl)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate?
[1-(3-chlorophenyl)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate has a molecular weight of 480.97 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate is sourced from PubChem (CID 22109208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).