ethyl 4-[4-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)piperazin-1-yl]-4-oxobutanoate

C21H31N3O7S — CID 46088258

IUPACethyl 4-[4-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)piperazin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCN(c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)CC1
InChIInChI=1S/C21H31N3O7S/c1-3-31-21(26)7-6-20(25)23-10-8-22(9-11-23)18-16-17(4-5-19(18)29-2)32(27,28)24-12-14-30-15-13-24/h4-5,16H,3,6-15H2,1-2H3
InChIKeyIYABUQAUYSHGFX-UHFFFAOYSA-N
MW469.56 g/mol
LogP0.71
Rot. Bonds8

About ethyl 4-[4-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)piperazin-1-yl]-4-oxobutanoate

ethyl 4-[4-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)piperazin-1-yl]-4-oxobutanoate (PubChem CID 46088258) has the molecular formula C21H31N3O7S and a molecular weight of 469.56 g/mol. Its IUPAC name is ethyl 4-[4-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)piperazin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)piperazin-1-yl]-4-oxobutanoate
PubChem CID46088258
Molecular FormulaC21H31N3O7S
Molecular Weight469.56 g/mol
Exact Mass469.19
IUPAC Nameethyl 4-[4-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)piperazin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCN(c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)CC1
InChIInChI=1S/C21H31N3O7S/c1-3-31-21(26)7-6-20(25)23-10-8-22(9-11-23)18-16-17(4-5-19(18)29-2)32(27,28)24-12-14-30-15-13-24/h4-5,16H,3,6-15H2,1-2H3
InChIKeyIYABUQAUYSHGFX-UHFFFAOYSA-N
XLogP0.71
TPSA105.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[4-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)piperazin-1-yl]-4-oxobutanoate with MolForge

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Related Compounds

ethyl 4-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-4-oxobutanoate
CID 46088283
(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 27665354
4-[3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonylmorpholine
CID 46088188
methyl 4-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-4-oxobutanoate
CID 46088263
ethyl N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)carbamate
CID 9472159
ethyl 4-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylanilino)-4-oxobutanoate
CID 4005240
methyl 5-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-5-oxopentanoate
CID 46088601
4-(4-methoxy-3-methylphenyl)sulfonylmorpholine
CID 847008
(2-oxo-2-pyrrolidin-1-ylethyl) 2-methoxy-5-morpholin-4-ylsulfonylbenzoate
CID 8543760
1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]undecan-1-one
CID 46088262
ethyl 5-[4-[5-[2-(3,4-dimethoxyphenyl)ethyl-methylsulfamoyl]-2-methoxyphenyl]piperazin-1-yl]-5-oxopentanoate
CID 46088651
4-(4-ethyl-3-methoxyphenyl)sulfonylmorpholine
CID 166828516

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)piperazin-1-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)piperazin-1-yl]-4-oxobutanoate (CID 46088258) is ethyl 4-[4-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)piperazin-1-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)piperazin-1-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)piperazin-1-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCN(c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)CC1.
What is the InChIKey of ethyl 4-[4-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)piperazin-1-yl]-4-oxobutanoate?
The InChIKey is IYABUQAUYSHGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O7S/c1-3-31-21(26)7-6-20(25)23-10-8-22(9-11-23)18-16-17(4-5-19(18)29-2)32(27,28)24-12-14-30-15-13-24/h4-5,16H,3,6-15H2,1-2H3.
What are the key properties of ethyl 4-[4-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)piperazin-1-yl]-4-oxobutanoate?
ethyl 4-[4-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)piperazin-1-yl]-4-oxobutanoate has a molecular weight of 469.56 g/mol, XLogP of 0.71, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)piperazin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 46088258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).