1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-propylsulfonylbenzimidazol-2-one

C23H28N4O4S — CID 42793010

IUPAC1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-propylsulfonylbenzimidazol-2-one
SMILESCCCS(=O)(=O)n1c(=O)n(CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C23H28N4O4S/c1-2-16-32(30,31)27-21-11-7-6-10-20(21)26(23(27)29)18-22(28)25-14-12-24(13-15-25)17-19-8-4-3-5-9-19/h3-11H,2,12-18H2,1H3
InChIKeyPVKHNOWSQLBLRT-UHFFFAOYSA-N
MW456.57 g/mol
LogP1.74
Rot. Bonds7

About 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-propylsulfonylbenzimidazol-2-one

1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-propylsulfonylbenzimidazol-2-one (PubChem CID 42793010) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-propylsulfonylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-propylsulfonylbenzimidazol-2-one
PubChem CID42793010
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC Name1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-propylsulfonylbenzimidazol-2-one
SMILESCCCS(=O)(=O)n1c(=O)n(CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C23H28N4O4S/c1-2-16-32(30,31)27-21-11-7-6-10-20(21)26(23(27)29)18-22(28)25-14-12-24(13-15-25)17-19-8-4-3-5-9-19/h3-11H,2,12-18H2,1H3
InChIKeyPVKHNOWSQLBLRT-UHFFFAOYSA-N
XLogP1.74
TPSA84.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-one
CID 42792778
1-benzyl-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one
CID 10693965
1-[2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-ethylbenzimidazol-2-one
CID 34564059
1-(3-chlorophenyl)sulfonyl-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]benzimidazol-2-one
CID 4211136
1-(4-benzylpiperazin-1-yl)butan-1-one
CID 874457
1-(4-benzylpiperazin-1-yl)-2-[dimethylsulfamoyl(methyl)amino]ethanone
CID 100785212
4-benzyl-2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-5-methyl-1,2,4-triazol-3-one
CID 70718408
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-propylsulfonylpyrrolidine-2-carboxylate
CID 55477323
2-(azepan-1-yl)-1-(4-benzylpiperazin-1-yl)ethanone
CID 109002010
3-ethyl-1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]quinazoline-2,4-dione
CID 42572847
1-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]quinazoline-2,4-dione
CID 30470000

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-propylsulfonylbenzimidazol-2-one?
The IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-propylsulfonylbenzimidazol-2-one (CID 42793010) is 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-propylsulfonylbenzimidazol-2-one.
What is the SMILES notation for 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-propylsulfonylbenzimidazol-2-one?
The canonical SMILES for 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-propylsulfonylbenzimidazol-2-one is CCCS(=O)(=O)n1c(=O)n(CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc21.
What is the InChIKey of 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-propylsulfonylbenzimidazol-2-one?
The InChIKey is PVKHNOWSQLBLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-2-16-32(30,31)27-21-11-7-6-10-20(21)26(23(27)29)18-22(28)25-14-12-24(13-15-25)17-19-8-4-3-5-9-19/h3-11H,2,12-18H2,1H3.
What are the key properties of 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-propylsulfonylbenzimidazol-2-one?
1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-propylsulfonylbenzimidazol-2-one has a molecular weight of 456.57 g/mol, XLogP of 1.74, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-propylsulfonylbenzimidazol-2-one is sourced from PubChem (CID 42793010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).