(3-morpholin-4-ylsulfonylphenyl)methyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate

C23H27NO8S — CID 42988498

IUPAC(3-morpholin-4-ylsulfonylphenyl)methyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate
SMILESCOc1ccc(C(=O)CCC(=O)OCc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1OC
InChIInChI=1S/C23H27NO8S/c1-29-21-8-6-18(15-22(21)30-2)20(25)7-9-23(26)32-16-17-4-3-5-19(14-17)33(27,28)24-10-12-31-13-11-24/h3-6,8,14-15H,7,9-13,16H2,1-2H3
InChIKeyCJQNQQCNQWPCHW-UHFFFAOYSA-N
MW477.54 g/mol
LogP2.43
Rot. Bonds10

About (3-morpholin-4-ylsulfonylphenyl)methyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate

(3-morpholin-4-ylsulfonylphenyl)methyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate (PubChem CID 42988498) has the molecular formula C23H27NO8S and a molecular weight of 477.54 g/mol. Its IUPAC name is (3-morpholin-4-ylsulfonylphenyl)methyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name(3-morpholin-4-ylsulfonylphenyl)methyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate
PubChem CID42988498
Molecular FormulaC23H27NO8S
Molecular Weight477.54 g/mol
Exact Mass477.15
IUPAC Name(3-morpholin-4-ylsulfonylphenyl)methyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate
SMILESCOc1ccc(C(=O)CCC(=O)OCc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1OC
InChIInChI=1S/C23H27NO8S/c1-29-21-8-6-18(15-22(21)30-2)20(25)7-9-23(26)32-16-17-4-3-5-19(14-17)33(27,28)24-10-12-31-13-11-24/h3-6,8,14-15H,7,9-13,16H2,1-2H3
InChIKeyCJQNQQCNQWPCHW-UHFFFAOYSA-N
XLogP2.43
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(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
(3-morpholin-4-ylsulfonylphenyl)methyl 3-[(4-oxo-4-phenylbutanoyl)amino]propanoate
CID 47012023
(3-morpholin-4-ylsulfonylphenyl)methyl 4-methylbenzoate
CID 7696448
(3-morpholin-4-ylsulfonylphenyl)methyl 2-hydroxy-3-methoxybenzoate
CID 29382847
(3-morpholin-4-ylsulfonylphenyl)methyl 3-thiophen-2-ylpropanoate
CID 8533259
(3-morpholin-4-ylsulfonylphenyl)methyl 3-phenylsulfanylpropanoate
CID 8853648
1-[4-[(3-morpholin-4-ylsulfonylphenyl)methoxy]phenyl]propan-1-one
CID 7542694
(3-morpholin-4-ylsulfonylphenyl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 30885940
1-(3,4-dimethoxyphenyl)-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone
CID 9331575
(3-morpholin-4-ylsulfonylphenyl)methyl 4-(dimethylamino)benzoate
CID 7668490
(3-morpholin-4-ylsulfonylphenyl)methyl 2-(4-chlorophenyl)acetate
CID 7750422

Frequently Asked Questions

What is the IUPAC name of (3-morpholin-4-ylsulfonylphenyl)methyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate?
The IUPAC name of (3-morpholin-4-ylsulfonylphenyl)methyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate (CID 42988498) is (3-morpholin-4-ylsulfonylphenyl)methyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate.
What is the SMILES notation for (3-morpholin-4-ylsulfonylphenyl)methyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate?
The canonical SMILES for (3-morpholin-4-ylsulfonylphenyl)methyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate is COc1ccc(C(=O)CCC(=O)OCc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1OC.
What is the InChIKey of (3-morpholin-4-ylsulfonylphenyl)methyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate?
The InChIKey is CJQNQQCNQWPCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO8S/c1-29-21-8-6-18(15-22(21)30-2)20(25)7-9-23(26)32-16-17-4-3-5-19(14-17)33(27,28)24-10-12-31-13-11-24/h3-6,8,14-15H,7,9-13,16H2,1-2H3.
What are the key properties of (3-morpholin-4-ylsulfonylphenyl)methyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate?
(3-morpholin-4-ylsulfonylphenyl)methyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate has a molecular weight of 477.54 g/mol, XLogP of 2.43, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-morpholin-4-ylsulfonylphenyl)methyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate is sourced from PubChem (CID 42988498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).