N-[2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]sulfonylacetamide

C21H24FN3O5S — CID 10138719

IUPACN-[2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1ccccc1OCC(=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H24FN3O5S/c1-16(26)23-31(28,29)20-5-3-2-4-19(20)30-15-21(27)25-12-10-24(11-13-25)14-17-6-8-18(22)9-7-17/h2-9H,10-15H2,1H3,(H,23,26)
InChIKeyHECQQPARNFSSDO-UHFFFAOYSA-N
MW449.50 g/mol
LogP1.37
Rot. Bonds7

About N-[2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]sulfonylacetamide

N-[2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]sulfonylacetamide (PubChem CID 10138719) has the molecular formula C21H24FN3O5S and a molecular weight of 449.50 g/mol. Its IUPAC name is N-[2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]sulfonylacetamide.

Molecular Properties

Compound NameN-[2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]sulfonylacetamide
PubChem CID10138719
Molecular FormulaC21H24FN3O5S
Molecular Weight449.50 g/mol
Exact Mass449.14
IUPAC NameN-[2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1ccccc1OCC(=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H24FN3O5S/c1-16(26)23-31(28,29)20-5-3-2-4-19(20)30-15-21(27)25-12-10-24(11-13-25)14-17-6-8-18(22)9-7-17/h2-9H,10-15H2,1H3,(H,23,26)
InChIKeyHECQQPARNFSSDO-UHFFFAOYSA-N
XLogP1.37
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]sulfonylacetamide?
The IUPAC name of N-[2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]sulfonylacetamide (CID 10138719) is N-[2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]sulfonylacetamide.
What is the SMILES notation for N-[2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]sulfonylacetamide?
The canonical SMILES for N-[2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]sulfonylacetamide is CC(=O)NS(=O)(=O)c1ccccc1OCC(=O)N1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of N-[2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]sulfonylacetamide?
The InChIKey is HECQQPARNFSSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O5S/c1-16(26)23-31(28,29)20-5-3-2-4-19(20)30-15-21(27)25-12-10-24(11-13-25)14-17-6-8-18(22)9-7-17/h2-9H,10-15H2,1H3,(H,23,26).
What are the key properties of N-[2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]sulfonylacetamide?
N-[2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]sulfonylacetamide has a molecular weight of 449.50 g/mol, XLogP of 1.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]sulfonylacetamide is sourced from PubChem (CID 10138719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).