tert-butyl 2-[4-[3-(2-oxoethyl)phenyl]sulfonylpiperazin-1-yl]acetate

C18H26N2O5S — CID 160624286

IUPACtert-butyl 2-[4-[3-(2-oxoethyl)phenyl]sulfonylpiperazin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCN(S(=O)(=O)c2cccc(CC=O)c2)CC1
InChIInChI=1S/C18H26N2O5S/c1-18(2,3)25-17(22)14-19-8-10-20(11-9-19)26(23,24)16-6-4-5-15(13-16)7-12-21/h4-6,12-13H,7-11,14H2,1-3H3
InChIKeyRHCAWENOKNKIRW-UHFFFAOYSA-N
MW382.48 g/mol
LogP1.08
Rot. Bonds6

About tert-butyl 2-[4-[3-(2-oxoethyl)phenyl]sulfonylpiperazin-1-yl]acetate

tert-butyl 2-[4-[3-(2-oxoethyl)phenyl]sulfonylpiperazin-1-yl]acetate (PubChem CID 160624286) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is tert-butyl 2-[4-[3-(2-oxoethyl)phenyl]sulfonylpiperazin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[3-(2-oxoethyl)phenyl]sulfonylpiperazin-1-yl]acetate
PubChem CID160624286
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Nametert-butyl 2-[4-[3-(2-oxoethyl)phenyl]sulfonylpiperazin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCN(S(=O)(=O)c2cccc(CC=O)c2)CC1
InChIInChI=1S/C18H26N2O5S/c1-18(2,3)25-17(22)14-19-8-10-20(11-9-19)26(23,24)16-6-4-5-15(13-16)7-12-21/h4-6,12-13H,7-11,14H2,1-3H3
InChIKeyRHCAWENOKNKIRW-UHFFFAOYSA-N
XLogP1.08
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetate
CID 8689315
tert-butyl 2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetate
CID 8819198
tert-butyl 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]acetate
CID 8771407
methyl 2-[4-(3-aminophenyl)sulfonylpiperazin-1-yl]acetate
CID 61140997
propan-2-yl 2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]acetate
CID 26011512
2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-N-tert-butylacetamide
CID 40751750
3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-2-one
CID 110709795
1-(2,5-dimethylphenyl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110366633
2-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetic acid
CID 62825341
methyl 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate
CID 31699946
1-(3-tert-butylphenyl)sulfonylaziridine
CID 89308656
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110659021

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[3-(2-oxoethyl)phenyl]sulfonylpiperazin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-[3-(2-oxoethyl)phenyl]sulfonylpiperazin-1-yl]acetate (CID 160624286) is tert-butyl 2-[4-[3-(2-oxoethyl)phenyl]sulfonylpiperazin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[3-(2-oxoethyl)phenyl]sulfonylpiperazin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-[3-(2-oxoethyl)phenyl]sulfonylpiperazin-1-yl]acetate is CC(C)(C)OC(=O)CN1CCN(S(=O)(=O)c2cccc(CC=O)c2)CC1.
What is the InChIKey of tert-butyl 2-[4-[3-(2-oxoethyl)phenyl]sulfonylpiperazin-1-yl]acetate?
The InChIKey is RHCAWENOKNKIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-18(2,3)25-17(22)14-19-8-10-20(11-9-19)26(23,24)16-6-4-5-15(13-16)7-12-21/h4-6,12-13H,7-11,14H2,1-3H3.
What are the key properties of tert-butyl 2-[4-[3-(2-oxoethyl)phenyl]sulfonylpiperazin-1-yl]acetate?
tert-butyl 2-[4-[3-(2-oxoethyl)phenyl]sulfonylpiperazin-1-yl]acetate has a molecular weight of 382.48 g/mol, XLogP of 1.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[3-(2-oxoethyl)phenyl]sulfonylpiperazin-1-yl]acetate is sourced from PubChem (CID 160624286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).