3-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-propylimidazolidine-2,4-dione

C17H22F2N4O4S — CID 42911216

IUPAC3-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-propylimidazolidine-2,4-dione
SMILESCCCC1NC(=O)N(CN2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)C1=O
InChIInChI=1S/C17H22F2N4O4S/c1-2-4-14-16(24)23(17(25)20-14)11-21-7-9-22(10-8-21)28(26,27)15-12(18)5-3-6-13(15)19/h3,5-6,14H,2,4,7-11H2,1H3,(H,20,25)
InChIKeyIHZHEVIOOSLHMU-UHFFFAOYSA-N
MW416.45 g/mol
LogP0.95
Rot. Bonds6

About 3-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-propylimidazolidine-2,4-dione

3-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-propylimidazolidine-2,4-dione (PubChem CID 42911216) has the molecular formula C17H22F2N4O4S and a molecular weight of 416.45 g/mol. Its IUPAC name is 3-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-propylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-propylimidazolidine-2,4-dione
PubChem CID42911216
Molecular FormulaC17H22F2N4O4S
Molecular Weight416.45 g/mol
Exact Mass416.13
IUPAC Name3-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-propylimidazolidine-2,4-dione
SMILESCCCC1NC(=O)N(CN2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)C1=O
InChIInChI=1S/C17H22F2N4O4S/c1-2-4-14-16(24)23(17(25)20-14)11-21-7-9-22(10-8-21)28(26,27)15-12(18)5-3-6-13(15)19/h3,5-6,14H,2,4,7-11H2,1H3,(H,20,25)
InChIKeyIHZHEVIOOSLHMU-UHFFFAOYSA-N
XLogP0.95
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-propylimidazolidine-2,4-dione?
The IUPAC name of 3-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-propylimidazolidine-2,4-dione (CID 42911216) is 3-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-propylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-propylimidazolidine-2,4-dione?
The canonical SMILES for 3-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-propylimidazolidine-2,4-dione is CCCC1NC(=O)N(CN2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)C1=O.
What is the InChIKey of 3-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-propylimidazolidine-2,4-dione?
The InChIKey is IHZHEVIOOSLHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N4O4S/c1-2-4-14-16(24)23(17(25)20-14)11-21-7-9-22(10-8-21)28(26,27)15-12(18)5-3-6-13(15)19/h3,5-6,14H,2,4,7-11H2,1H3,(H,20,25).
What are the key properties of 3-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-propylimidazolidine-2,4-dione?
3-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-propylimidazolidine-2,4-dione has a molecular weight of 416.45 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-propylimidazolidine-2,4-dione is sourced from PubChem (CID 42911216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).