ethyl 4-[4-[2-(dibenzylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate

C29H33N3O5S — CID 4847165

IUPACethyl 4-[4-[2-(dibenzylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)N(Cc3ccccc3)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C29H33N3O5S/c1-2-37-29(34)26-13-15-27(16-14-26)38(35,36)32-19-17-30(18-20-32)23-28(33)31(21-24-9-5-3-6-10-24)22-25-11-7-4-8-12-25/h3-16H,2,17-23H2,1H3
InChIKeyMHTUAHSXWHUSJA-UHFFFAOYSA-N
MW535.67 g/mol
LogP3.40
Rot. Bonds10

About ethyl 4-[4-[2-(dibenzylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate

ethyl 4-[4-[2-(dibenzylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate (PubChem CID 4847165) has the molecular formula C29H33N3O5S and a molecular weight of 535.67 g/mol. Its IUPAC name is ethyl 4-[4-[2-(dibenzylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-[4-[2-(dibenzylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate
PubChem CID4847165
Molecular FormulaC29H33N3O5S
Molecular Weight535.67 g/mol
Exact Mass535.21
IUPAC Nameethyl 4-[4-[2-(dibenzylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)N(Cc3ccccc3)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C29H33N3O5S/c1-2-37-29(34)26-13-15-27(16-14-26)38(35,36)32-19-17-30(18-20-32)23-28(33)31(21-24-9-5-3-6-10-24)22-25-11-7-4-8-12-25/h3-16H,2,17-23H2,1H3
InChIKeyMHTUAHSXWHUSJA-UHFFFAOYSA-N
XLogP3.40
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.67
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(dibenzylamino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 23880152
ethyl 4-(4-pentylpiperazin-1-yl)sulfonylbenzoate
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ethyl 4-[4-[(3-carbamoylphenyl)methyl]piperazin-1-yl]sulfonylbenzoate
CID 55634374
ethyl 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylbenzoate
CID 26945193
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 8743401
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
ethyl 4-[4-[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate
CID 42913706
ethyl 2-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]acetate
CID 3809262
ethyl 4-[4-[2-oxo-2-(pentylamino)ethyl]piperazin-1-yl]sulfonylbenzoate
CID 8819134
ethyl 4-[4-(4-phenylbutan-2-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
CID 46612216
N-benzyl-N-ethyl-4-piperidin-1-ylsulfonylbenzamide
CID 9098546
N-benzyl-2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 25482636

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-(dibenzylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of ethyl 4-[4-[2-(dibenzylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate (CID 4847165) is ethyl 4-[4-[2-(dibenzylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for ethyl 4-[4-[2-(dibenzylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for ethyl 4-[4-[2-(dibenzylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate is CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)N(Cc3ccccc3)Cc3ccccc3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[2-(dibenzylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate?
The InChIKey is MHTUAHSXWHUSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O5S/c1-2-37-29(34)26-13-15-27(16-14-26)38(35,36)32-19-17-30(18-20-32)23-28(33)31(21-24-9-5-3-6-10-24)22-25-11-7-4-8-12-25/h3-16H,2,17-23H2,1H3.
What are the key properties of ethyl 4-[4-[2-(dibenzylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate?
ethyl 4-[4-[2-(dibenzylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate has a molecular weight of 535.67 g/mol, XLogP of 3.40, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[2-(dibenzylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 4847165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).