tert-butyl 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]acetate

C16H22F2N2O4S — CID 8771407

IUPACtert-butyl 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C16H22F2N2O4S/c1-16(2,3)24-15(21)11-19-6-8-20(9-7-19)25(22,23)14-5-4-12(17)10-13(14)18/h4-5,10H,6-9,11H2,1-3H3
InChIKeyAAMSZNNRUNQUMJ-UHFFFAOYSA-N
MW376.43 g/mol
LogP1.61
Rot. Bonds4

About tert-butyl 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]acetate

tert-butyl 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]acetate (PubChem CID 8771407) has the molecular formula C16H22F2N2O4S and a molecular weight of 376.43 g/mol. Its IUPAC name is tert-butyl 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]acetate
PubChem CID8771407
Molecular FormulaC16H22F2N2O4S
Molecular Weight376.43 g/mol
Exact Mass376.13
IUPAC Nametert-butyl 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C16H22F2N2O4S/c1-16(2,3)24-15(21)11-19-6-8-20(9-7-19)25(22,23)14-5-4-12(17)10-13(14)18/h4-5,10H,6-9,11H2,1-3H3
InChIKeyAAMSZNNRUNQUMJ-UHFFFAOYSA-N
XLogP1.61
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 8771330
2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-N,N-dipropylacetamide
CID 112796986
2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-(methylcarbamoyl)acetamide
CID 8771417
2-[[2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]-N-ethylacetamide
CID 8771582
ethyl 2-[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetate
CID 52788016
2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 8771395
methyl 4-(2,4-difluorophenyl)sulfonylpiperazine-1-carboxylate
CID 110818577
tert-butyl 2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetate
CID 8689315
2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-(2-fluorophenyl)acetamide
CID 8771312
N-[(1R)-1-cyclopropylethyl]-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 8771590
1-(2,4-difluorophenyl)sulfonyl-4-methylsulfonylpiperazine
CID 19684016
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 8771474

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]acetate (CID 8771407) is tert-butyl 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]acetate is CC(C)(C)OC(=O)CN1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1.
What is the InChIKey of tert-butyl 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]acetate?
The InChIKey is AAMSZNNRUNQUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O4S/c1-16(2,3)24-15(21)11-19-6-8-20(9-7-19)25(22,23)14-5-4-12(17)10-13(14)18/h4-5,10H,6-9,11H2,1-3H3.
What are the key properties of tert-butyl 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]acetate?
tert-butyl 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]acetate has a molecular weight of 376.43 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]acetate is sourced from PubChem (CID 8771407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).