ethyl 4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperidin-4-yl]oxybenzoate

C25H31NO7S — CID 58673065

IUPACethyl 4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperidin-4-yl]oxybenzoate
SMILESCCOC(=O)c1ccc(OC2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3OC(C)C)CC2)cc1
InChIInChI=1S/C25H31NO7S/c1-5-31-25(28)18-6-8-19(9-7-18)33-20-12-14-26(15-13-20)24(27)22-16-21(34(4,29)30)10-11-23(22)32-17(2)3/h6-11,16-17,20H,5,12-15H2,1-4H3
InChIKeyXSXAXXDLWHDARU-UHFFFAOYSA-N
MW489.59 g/mol
LogP3.74
Rot. Bonds8

About ethyl 4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperidin-4-yl]oxybenzoate

ethyl 4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperidin-4-yl]oxybenzoate (PubChem CID 58673065) has the molecular formula C25H31NO7S and a molecular weight of 489.59 g/mol. Its IUPAC name is ethyl 4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperidin-4-yl]oxybenzoate.

Molecular Properties

Compound Nameethyl 4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperidin-4-yl]oxybenzoate
PubChem CID58673065
Molecular FormulaC25H31NO7S
Molecular Weight489.59 g/mol
Exact Mass489.18
IUPAC Nameethyl 4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperidin-4-yl]oxybenzoate
SMILESCCOC(=O)c1ccc(OC2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3OC(C)C)CC2)cc1
InChIInChI=1S/C25H31NO7S/c1-5-31-25(28)18-6-8-19(9-7-18)33-20-12-14-26(15-13-20)24(27)22-16-21(34(4,29)30)10-11-23(22)32-17(2)3/h6-11,16-17,20H,5,12-15H2,1-4H3
InChIKeyXSXAXXDLWHDARU-UHFFFAOYSA-N
XLogP3.74
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperidin-4-yl]oxybenzoate with MolForge

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Related Compounds

2-[3-fluoro-4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperidin-4-yl]oxyphenyl]acetaldehyde
CID 87739797
1-[3-fluoro-4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)pyrrolidin-3-yl]oxyphenyl]ethanone
CID 58673061
(4-benzylpiperidin-1-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
CID 59030460
ethyl 4-(1-methylpiperidin-4-yl)oxybenzoate
CID 162773529
4-(4-methylsulfonylphenoxy)piperidine-1-carboxamide
CID 71166636
(6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
CID 58677888
(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
CID 89130164
(5-methylsulfonyl-2-propan-2-yloxyphenyl)-(5-phenyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 143266196
(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
CID 70951698
ethyl 4-(4-aminocyclohexyl)oxybenzoate
CID 16756169
[4-(3-ethoxyphenoxy)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 67169946
1-[2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]phenyl]ethanone
CID 11282648

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperidin-4-yl]oxybenzoate?
The IUPAC name of ethyl 4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperidin-4-yl]oxybenzoate (CID 58673065) is ethyl 4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperidin-4-yl]oxybenzoate.
What is the SMILES notation for ethyl 4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperidin-4-yl]oxybenzoate?
The canonical SMILES for ethyl 4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperidin-4-yl]oxybenzoate is CCOC(=O)c1ccc(OC2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3OC(C)C)CC2)cc1.
What is the InChIKey of ethyl 4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperidin-4-yl]oxybenzoate?
The InChIKey is XSXAXXDLWHDARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO7S/c1-5-31-25(28)18-6-8-19(9-7-18)33-20-12-14-26(15-13-20)24(27)22-16-21(34(4,29)30)10-11-23(22)32-17(2)3/h6-11,16-17,20H,5,12-15H2,1-4H3.
What are the key properties of ethyl 4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperidin-4-yl]oxybenzoate?
ethyl 4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperidin-4-yl]oxybenzoate has a molecular weight of 489.59 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperidin-4-yl]oxybenzoate is sourced from PubChem (CID 58673065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).