phenacyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate

C21H23NO6S — CID 2346311

IUPACphenacyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)OCC(=O)c1ccccc1
InChIInChI=1S/C21H23NO6S/c23-20(18-4-2-1-3-5-18)16-28-21(24)11-8-17-6-9-19(10-7-17)29(25,26)22-12-14-27-15-13-22/h1-7,9-10H,8,11-16H2
InChIKeyPDNWHGGZCPFQFM-UHFFFAOYSA-N
MW417.48 g/mol
LogP2.07
Rot. Bonds8

About phenacyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate

phenacyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate (PubChem CID 2346311) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is phenacyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate.

Molecular Properties

Compound Namephenacyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
PubChem CID2346311
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Namephenacyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)OCC(=O)c1ccccc1
InChIInChI=1S/C21H23NO6S/c23-20(18-4-2-1-3-5-18)16-28-21(24)11-8-17-6-9-19(10-7-17)29(25,26)22-12-14-27-15-13-22/h1-7,9-10H,8,11-16H2
InChIKeyPDNWHGGZCPFQFM-UHFFFAOYSA-N
XLogP2.07
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of phenacyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
The IUPAC name of phenacyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate (CID 2346311) is phenacyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate.
What is the SMILES notation for phenacyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
The canonical SMILES for phenacyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate is O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
The InChIKey is PDNWHGGZCPFQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6S/c23-20(18-4-2-1-3-5-18)16-28-21(24)11-8-17-6-9-19(10-7-17)29(25,26)22-12-14-27-15-13-22/h1-7,9-10H,8,11-16H2.
What are the key properties of phenacyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
phenacyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate has a molecular weight of 417.48 g/mol, XLogP of 2.07, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate is sourced from PubChem (CID 2346311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).