ethyl 4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]butanoate

C16H22F2N2O4S — CID 47014013

IUPACethyl 4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]butanoate
SMILESCCOC(=O)CCCN1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C16H22F2N2O4S/c1-2-24-15(21)7-4-8-19-9-11-20(12-10-19)25(22,23)16-13(17)5-3-6-14(16)18/h3,5-6H,2,4,7-12H2,1H3
InChIKeyQARBXDMFGKEBNK-UHFFFAOYSA-N
MW376.43 g/mol
LogP1.61
Rot. Bonds7

About ethyl 4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]butanoate

ethyl 4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]butanoate (PubChem CID 47014013) has the molecular formula C16H22F2N2O4S and a molecular weight of 376.43 g/mol. Its IUPAC name is ethyl 4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]butanoate
PubChem CID47014013
Molecular FormulaC16H22F2N2O4S
Molecular Weight376.43 g/mol
Exact Mass376.13
IUPAC Nameethyl 4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]butanoate
SMILESCCOC(=O)CCCN1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C16H22F2N2O4S/c1-2-24-15(21)7-4-8-19-9-11-20(12-10-19)25(22,23)16-13(17)5-3-6-14(16)18/h3,5-6H,2,4,7-12H2,1H3
InChIKeyQARBXDMFGKEBNK-UHFFFAOYSA-N
XLogP1.61
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
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

ethyl (3R)-1-(2,6-difluorophenyl)sulfonylpiperidine-3-carboxylate
CID 92977544
1-(2-fluorophenyl)sulfonyl-4-pentylpiperazine
CID 45369127
ethyl 1-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 38565483
ethyl 4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]butanoate
CID 54551430
ethyl 4-piperidin-1-ylbutanoate
CID 14044356
2-[4-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 35386227
2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 38079687
5-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]ethyl]furan-2-carboxylic acid
CID 175358511
(1S)-1-cyclopropyl-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]ethanol
CID 97039287
2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-N-(methylcarbamoyl)acetamide
CID 9023338
(2S)-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 9023346
ethyl 4-[4-(4-hydroxybenzoyl)piperazin-1-yl]butanoate
CID 10781955

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]butanoate?
The IUPAC name of ethyl 4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]butanoate (CID 47014013) is ethyl 4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]butanoate?
The canonical SMILES for ethyl 4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]butanoate is CCOC(=O)CCCN1CCN(S(=O)(=O)c2c(F)cccc2F)CC1.
What is the InChIKey of ethyl 4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]butanoate?
The InChIKey is QARBXDMFGKEBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O4S/c1-2-24-15(21)7-4-8-19-9-11-20(12-10-19)25(22,23)16-13(17)5-3-6-14(16)18/h3,5-6H,2,4,7-12H2,1H3.
What are the key properties of ethyl 4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]butanoate?
ethyl 4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]butanoate has a molecular weight of 376.43 g/mol, XLogP of 1.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]butanoate is sourced from PubChem (CID 47014013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).