(3-morpholin-4-ylsulfonylphenyl)methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate

C24H27NO8S — CID 42982212

IUPAC(3-morpholin-4-ylsulfonylphenyl)methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
SMILESO=C(CCC(=O)c1ccc2c(c1)OCCCO2)OCc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C24H27NO8S/c26-21(19-5-7-22-23(16-19)32-12-2-11-31-22)6-8-24(27)33-17-18-3-1-4-20(15-18)34(28,29)25-9-13-30-14-10-25/h1,3-5,7,15-16H,2,6,8-14,17H2
InChIKeyCFRSRRPVBIHTDE-UHFFFAOYSA-N
MW489.55 g/mol
LogP2.58
Rot. Bonds8

About (3-morpholin-4-ylsulfonylphenyl)methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate

(3-morpholin-4-ylsulfonylphenyl)methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate (PubChem CID 42982212) has the molecular formula C24H27NO8S and a molecular weight of 489.55 g/mol. Its IUPAC name is (3-morpholin-4-ylsulfonylphenyl)methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate.

Molecular Properties

Compound Name(3-morpholin-4-ylsulfonylphenyl)methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
PubChem CID42982212
Molecular FormulaC24H27NO8S
Molecular Weight489.55 g/mol
Exact Mass489.15
IUPAC Name(3-morpholin-4-ylsulfonylphenyl)methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
SMILESO=C(CCC(=O)c1ccc2c(c1)OCCCO2)OCc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C24H27NO8S/c26-21(19-5-7-22-23(16-19)32-12-2-11-31-22)6-8-24(27)33-17-18-3-1-4-20(15-18)34(28,29)25-9-13-30-14-10-25/h1,3-5,7,15-16H,2,6,8-14,17H2
InChIKeyCFRSRRPVBIHTDE-UHFFFAOYSA-N
XLogP2.58
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(3-morpholin-4-ylsulfonylphenyl)methyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate
CID 42988498
(3-morpholin-4-ylsulfonylphenyl)methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 46825462
(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 3-thiophen-2-ylpropanoate
CID 8533259
(3-morpholin-4-ylsulfonylphenyl)methyl 3-phenylsulfanylpropanoate
CID 8853648
(3-morpholin-4-ylsulfonylphenyl)methyl cyclopentanecarboxylate
CID 8020326
(3-morpholin-4-ylsulfonylphenyl)methyl 4-(dimethylamino)benzoate
CID 7668490
(3-morpholin-4-ylsulfonylphenyl)methyl 2-(4-chlorophenyl)acetate
CID 7750422
(3-morpholin-4-ylsulfonylphenyl)methyl 2-benzamidoacetate
CID 7783364
(3-morpholin-4-ylsulfonylphenyl)methyl 3-quinolin-2-ylpropanoate
CID 31647896
(3-morpholin-4-ylsulfonylphenyl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 42982189

Frequently Asked Questions

What is the IUPAC name of (3-morpholin-4-ylsulfonylphenyl)methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate?
The IUPAC name of (3-morpholin-4-ylsulfonylphenyl)methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate (CID 42982212) is (3-morpholin-4-ylsulfonylphenyl)methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate.
What is the SMILES notation for (3-morpholin-4-ylsulfonylphenyl)methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate?
The canonical SMILES for (3-morpholin-4-ylsulfonylphenyl)methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate is O=C(CCC(=O)c1ccc2c(c1)OCCCO2)OCc1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of (3-morpholin-4-ylsulfonylphenyl)methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate?
The InChIKey is CFRSRRPVBIHTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO8S/c26-21(19-5-7-22-23(16-19)32-12-2-11-31-22)6-8-24(27)33-17-18-3-1-4-20(15-18)34(28,29)25-9-13-30-14-10-25/h1,3-5,7,15-16H,2,6,8-14,17H2.
What are the key properties of (3-morpholin-4-ylsulfonylphenyl)methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate?
(3-morpholin-4-ylsulfonylphenyl)methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate has a molecular weight of 489.55 g/mol, XLogP of 2.58, 8 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-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate is sourced from PubChem (CID 42982212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).