(3-morpholin-4-ylsulfonylphenyl)methyl 3-phenylsulfanylpropanoate

C20H23NO5S2 — CID 8853648

IUPAC(3-morpholin-4-ylsulfonylphenyl)methyl 3-phenylsulfanylpropanoate
SMILESO=C(CCSc1ccccc1)OCc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C20H23NO5S2/c22-20(9-14-27-18-6-2-1-3-7-18)26-16-17-5-4-8-19(15-17)28(23,24)21-10-12-25-13-11-21/h1-8,15H,9-14,16H2
InChIKeyCNVQWZJASBMQMS-UHFFFAOYSA-N
MW421.54 g/mol
LogP2.93
Rot. Bonds8

About (3-morpholin-4-ylsulfonylphenyl)methyl 3-phenylsulfanylpropanoate

(3-morpholin-4-ylsulfonylphenyl)methyl 3-phenylsulfanylpropanoate (PubChem CID 8853648) has the molecular formula C20H23NO5S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is (3-morpholin-4-ylsulfonylphenyl)methyl 3-phenylsulfanylpropanoate.

Molecular Properties

Compound Name(3-morpholin-4-ylsulfonylphenyl)methyl 3-phenylsulfanylpropanoate
PubChem CID8853648
Molecular FormulaC20H23NO5S2
Molecular Weight421.54 g/mol
Exact Mass421.10
IUPAC Name(3-morpholin-4-ylsulfonylphenyl)methyl 3-phenylsulfanylpropanoate
SMILESO=C(CCSc1ccccc1)OCc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C20H23NO5S2/c22-20(9-14-27-18-6-2-1-3-7-18)26-16-17-5-4-8-19(15-17)28(23,24)21-10-12-25-13-11-21/h1-8,15H,9-14,16H2
InChIKeyCNVQWZJASBMQMS-UHFFFAOYSA-N
XLogP2.93
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-morpholin-4-ylsulfonylphenyl)methyl 3-quinolin-2-ylpropanoate
CID 31647896
(3-morpholin-4-ylsulfonylphenyl)methyl 2-(4-chlorophenyl)acetate
CID 7750422
(3-morpholin-4-ylsulfonylphenyl)methyl 3-thiophen-2-ylpropanoate
CID 8533259
(3-morpholin-4-ylsulfonylphenyl)methyl 2-benzamidoacetate
CID 7783364
(3-morpholin-4-ylsulfonylphenyl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 42982189
(3-morpholin-4-ylsulfonylphenyl)methyl 3-[(4-oxo-4-phenylbutanoyl)amino]propanoate
CID 47012023
(3-morpholin-4-ylsulfonylphenyl)methyl cyclopentanecarboxylate
CID 8020326
(3-morpholin-4-ylsulfonylphenyl)methyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate
CID 42988498
(3-morpholin-4-ylsulfonylphenyl)methyl 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 43015680
(3-morpholin-4-ylsulfonylphenyl)methyl 4-methylbenzoate
CID 7696448
(3-morpholin-4-ylsulfonylphenyl)methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 42982212
(3-morpholin-4-ylsulfonylphenyl)methyl 2-methoxybenzoate
CID 7811749

Frequently Asked Questions

What is the IUPAC name of (3-morpholin-4-ylsulfonylphenyl)methyl 3-phenylsulfanylpropanoate?
The IUPAC name of (3-morpholin-4-ylsulfonylphenyl)methyl 3-phenylsulfanylpropanoate (CID 8853648) is (3-morpholin-4-ylsulfonylphenyl)methyl 3-phenylsulfanylpropanoate.
What is the SMILES notation for (3-morpholin-4-ylsulfonylphenyl)methyl 3-phenylsulfanylpropanoate?
The canonical SMILES for (3-morpholin-4-ylsulfonylphenyl)methyl 3-phenylsulfanylpropanoate is O=C(CCSc1ccccc1)OCc1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of (3-morpholin-4-ylsulfonylphenyl)methyl 3-phenylsulfanylpropanoate?
The InChIKey is CNVQWZJASBMQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S2/c22-20(9-14-27-18-6-2-1-3-7-18)26-16-17-5-4-8-19(15-17)28(23,24)21-10-12-25-13-11-21/h1-8,15H,9-14,16H2.
What are the key properties of (3-morpholin-4-ylsulfonylphenyl)methyl 3-phenylsulfanylpropanoate?
(3-morpholin-4-ylsulfonylphenyl)methyl 3-phenylsulfanylpropanoate has a molecular weight of 421.54 g/mol, XLogP of 2.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-morpholin-4-ylsulfonylphenyl)methyl 3-phenylsulfanylpropanoate is sourced from PubChem (CID 8853648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).