[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-phenylbenzoate

C20H22N2O5S — CID 27912347

IUPAC[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-phenylbenzoate
SMILESCS(=O)(=O)N1CCN(C(=O)COC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C20H22N2O5S/c1-28(25,26)22-13-11-21(12-14-22)19(23)15-27-20(24)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-10H,11-15H2,1H3
InChIKeyPIIUUZMVHNPDJS-UHFFFAOYSA-N
MW402.47 g/mol
LogP1.61
Rot. Bonds5

About [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-phenylbenzoate

[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-phenylbenzoate (PubChem CID 27912347) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-phenylbenzoate.

Molecular Properties

Compound Name[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-phenylbenzoate
PubChem CID27912347
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-phenylbenzoate
SMILESCS(=O)(=O)N1CCN(C(=O)COC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C20H22N2O5S/c1-28(25,26)22-13-11-21(12-14-22)19(23)15-27-20(24)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-10H,11-15H2,1H3
InChIKeyPIIUUZMVHNPDJS-UHFFFAOYSA-N
XLogP1.61
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 4-phenylbenzoate
CID 2520536
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate
CID 42088220
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 4-sulfamoylbenzoate
CID 55312799
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(methylamino)benzoate
CID 55454235
[2-(4-methylpiperazin-1-yl)-2-oxoethyl] benzoate
CID 14033043
[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-methylbenzoate
CID 9018141
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-phenylbenzoate
CID 23827029
(4-methylsulfonylpiperazin-1-yl)methyl benzoate
CID 174640875
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 27908253
2-[4-(4-methylphenyl)phenoxy]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 31686501
[2-(azepan-1-yl)-2-oxoethyl] benzoate
CID 2357110
2-(2-aminophenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 61026528

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-phenylbenzoate?
The IUPAC name of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-phenylbenzoate (CID 27912347) is [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-phenylbenzoate.
What is the SMILES notation for [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-phenylbenzoate?
The canonical SMILES for [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-phenylbenzoate is CS(=O)(=O)N1CCN(C(=O)COC(=O)c2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-phenylbenzoate?
The InChIKey is PIIUUZMVHNPDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-28(25,26)22-13-11-21(12-14-22)19(23)15-27-20(24)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-10H,11-15H2,1H3.
What are the key properties of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-phenylbenzoate?
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-phenylbenzoate has a molecular weight of 402.47 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-phenylbenzoate is sourced from PubChem (CID 27912347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).