[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,3-dimethylbutanoate

C18H25FN2O5S — CID 9199973

IUPAC[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C18H25FN2O5S/c1-18(2,3)12-17(23)26-13-16(22)20-8-10-21(11-9-20)27(24,25)15-7-5-4-6-14(15)19/h4-7H,8-13H2,1-3H3
InChIKeyHVWPMTYQLRZFAB-UHFFFAOYSA-N
MW400.47 g/mol
LogP1.64
Rot. Bonds5

About [2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,3-dimethylbutanoate

[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,3-dimethylbutanoate (PubChem CID 9199973) has the molecular formula C18H25FN2O5S and a molecular weight of 400.47 g/mol. Its IUPAC name is [2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,3-dimethylbutanoate
PubChem CID9199973
Molecular FormulaC18H25FN2O5S
Molecular Weight400.47 g/mol
Exact Mass400.15
IUPAC Name[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C18H25FN2O5S/c1-18(2,3)12-17(23)26-13-16(22)20-8-10-21(11-9-20)27(24,25)15-7-5-4-6-14(15)19/h4-7H,8-13H2,1-3H3
InChIKeyHVWPMTYQLRZFAB-UHFFFAOYSA-N
XLogP1.64
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cis-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 9230291
[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-methylbenzoate
CID 9018141
[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-methylbenzoate
CID 9290494
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 71904240
2-(2-ethoxyphenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4812335
methyl 2-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetate
CID 18201955
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylsulfonylphenoxy)ethanone
CID 55403436
tert-butyl N-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]carbamate
CID 9046993
[2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-ethoxyacetate
CID 9289640
2-(3-chlorophenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 7601296
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 24537678
4-tert-butyl-N-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]benzamide
CID 26870631

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,3-dimethylbutanoate?
The IUPAC name of [2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,3-dimethylbutanoate (CID 9199973) is [2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,3-dimethylbutanoate.
What is the SMILES notation for [2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,3-dimethylbutanoate?
The canonical SMILES for [2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,3-dimethylbutanoate is CC(C)(C)CC(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of [2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,3-dimethylbutanoate?
The InChIKey is HVWPMTYQLRZFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O5S/c1-18(2,3)12-17(23)26-13-16(22)20-8-10-21(11-9-20)27(24,25)15-7-5-4-6-14(15)19/h4-7H,8-13H2,1-3H3.
What are the key properties of [2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,3-dimethylbutanoate?
[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,3-dimethylbutanoate has a molecular weight of 400.47 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,3-dimethylbutanoate is sourced from PubChem (CID 9199973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).