[4-(difluoromethoxy)-3-ethoxyphenyl]methyl 4-morpholin-4-ylsulfonylbenzoate

C21H23F2NO7S — CID 39974757

IUPAC[4-(difluoromethoxy)-3-ethoxyphenyl]methyl 4-morpholin-4-ylsulfonylbenzoate
SMILESCCOc1cc(COC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1OC(F)F
InChIInChI=1S/C21H23F2NO7S/c1-2-29-19-13-15(3-8-18(19)31-21(22)23)14-30-20(25)16-4-6-17(7-5-16)32(26,27)24-9-11-28-12-10-24/h3-8,13,21H,2,9-12,14H2,1H3
InChIKeyMHAUEVKHVWQUCB-UHFFFAOYSA-N
MW471.48 g/mol
LogP3.06
Rot. Bonds9

About [4-(difluoromethoxy)-3-ethoxyphenyl]methyl 4-morpholin-4-ylsulfonylbenzoate

[4-(difluoromethoxy)-3-ethoxyphenyl]methyl 4-morpholin-4-ylsulfonylbenzoate (PubChem CID 39974757) has the molecular formula C21H23F2NO7S and a molecular weight of 471.48 g/mol. Its IUPAC name is [4-(difluoromethoxy)-3-ethoxyphenyl]methyl 4-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[4-(difluoromethoxy)-3-ethoxyphenyl]methyl 4-morpholin-4-ylsulfonylbenzoate
PubChem CID39974757
Molecular FormulaC21H23F2NO7S
Molecular Weight471.48 g/mol
Exact Mass471.12
IUPAC Name[4-(difluoromethoxy)-3-ethoxyphenyl]methyl 4-morpholin-4-ylsulfonylbenzoate
SMILESCCOc1cc(COC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1OC(F)F
InChIInChI=1S/C21H23F2NO7S/c1-2-29-19-13-15(3-8-18(19)31-21(22)23)14-30-20(25)16-4-6-17(7-5-16)32(26,27)24-9-11-28-12-10-24/h3-8,13,21H,2,9-12,14H2,1H3
InChIKeyMHAUEVKHVWQUCB-UHFFFAOYSA-N
XLogP3.06
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3-morpholin-4-ylsulfonylphenyl)methyl 4-methylbenzoate
CID 7696448
(3-fluoro-4-methoxyphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2630914
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-morpholin-4-yl-5-sulfamoylbenzoate
CID 46818570
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 42979506
(4-methoxycarbonylphenyl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 4263507
(3-morpholin-4-ylsulfonylphenyl)methyl 4-(dimethylamino)benzoate
CID 7668490
methyl 2-ethoxy-4-morpholin-4-ylsulfonylbenzoate
CID 68873927
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 8705256
N-(2-ethoxy-5-morpholin-4-ylsulfonylphenyl)-2-(4-fluorophenyl)acetamide
CID 8502005
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-ethyl-N-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 55578790
[2-(2-methylpropylamino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 4843377
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-morpholin-4-ylsulfonylbenzoate
CID 2087848

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)-3-ethoxyphenyl]methyl 4-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [4-(difluoromethoxy)-3-ethoxyphenyl]methyl 4-morpholin-4-ylsulfonylbenzoate (CID 39974757) is [4-(difluoromethoxy)-3-ethoxyphenyl]methyl 4-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [4-(difluoromethoxy)-3-ethoxyphenyl]methyl 4-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [4-(difluoromethoxy)-3-ethoxyphenyl]methyl 4-morpholin-4-ylsulfonylbenzoate is CCOc1cc(COC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1OC(F)F.
What is the InChIKey of [4-(difluoromethoxy)-3-ethoxyphenyl]methyl 4-morpholin-4-ylsulfonylbenzoate?
The InChIKey is MHAUEVKHVWQUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO7S/c1-2-29-19-13-15(3-8-18(19)31-21(22)23)14-30-20(25)16-4-6-17(7-5-16)32(26,27)24-9-11-28-12-10-24/h3-8,13,21H,2,9-12,14H2,1H3.
What are the key properties of [4-(difluoromethoxy)-3-ethoxyphenyl]methyl 4-morpholin-4-ylsulfonylbenzoate?
[4-(difluoromethoxy)-3-ethoxyphenyl]methyl 4-morpholin-4-ylsulfonylbenzoate has a molecular weight of 471.48 g/mol, XLogP of 3.06, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)-3-ethoxyphenyl]methyl 4-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 39974757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).