1,3-dimethyl-5-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]sulfonylbenzimidazol-2-one

C22H26N4O4S — CID 46377655

IUPAC1,3-dimethyl-5-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]sulfonylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccccc4)CC3)ccc21
InChIInChI=1S/C22H26N4O4S/c1-23-19-9-8-18(16-20(19)24(2)22(23)28)31(29,30)15-10-21(27)26-13-11-25(12-14-26)17-6-4-3-5-7-17/h3-9,16H,10-15H2,1-2H3
InChIKeyNPUOVCXAGWRYAP-UHFFFAOYSA-N
MW442.54 g/mol
LogP1.39
Rot. Bonds5

About 1,3-dimethyl-5-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]sulfonylbenzimidazol-2-one

1,3-dimethyl-5-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]sulfonylbenzimidazol-2-one (PubChem CID 46377655) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is 1,3-dimethyl-5-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]sulfonylbenzimidazol-2-one.

Molecular Properties

Compound Name1,3-dimethyl-5-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]sulfonylbenzimidazol-2-one
PubChem CID46377655
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name1,3-dimethyl-5-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]sulfonylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccccc4)CC3)ccc21
InChIInChI=1S/C22H26N4O4S/c1-23-19-9-8-18(16-20(19)24(2)22(23)28)31(29,30)15-10-21(27)26-13-11-25(12-14-26)17-6-4-3-5-7-17/h3-9,16H,10-15H2,1-2H3
InChIKeyNPUOVCXAGWRYAP-UHFFFAOYSA-N
XLogP1.39
TPSA84.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-methylphenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2265194
3-(4-fluorophenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 7177743
1,3-dimethyl-5-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfonylbenzimidazol-2-one
CID 50784546
3-(benzenesulfonyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
CID 2424550
7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 53121941
5-(4-butanoylpiperazin-1-yl)sulfonyl-1,3-dimethylbenzimidazol-2-one
CID 19259560
1-(4-acetylpiperazin-1-yl)-3-(benzenesulfonyl)propan-1-one
CID 110294965
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 4280734
3-benzylsulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2228001
1-(4-phenylpiperazin-1-yl)pentane-1,4-dione
CID 60636215
1-(4-methylsulfonylpiperazin-1-yl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione
CID 29136351
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]sulfonylbenzimidazol-2-one?
The IUPAC name of 1,3-dimethyl-5-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]sulfonylbenzimidazol-2-one (CID 46377655) is 1,3-dimethyl-5-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]sulfonylbenzimidazol-2-one.
What is the SMILES notation for 1,3-dimethyl-5-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]sulfonylbenzimidazol-2-one?
The canonical SMILES for 1,3-dimethyl-5-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]sulfonylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccccc4)CC3)ccc21.
What is the InChIKey of 1,3-dimethyl-5-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]sulfonylbenzimidazol-2-one?
The InChIKey is NPUOVCXAGWRYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-23-19-9-8-18(16-20(19)24(2)22(23)28)31(29,30)15-10-21(27)26-13-11-25(12-14-26)17-6-4-3-5-7-17/h3-9,16H,10-15H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]sulfonylbenzimidazol-2-one?
1,3-dimethyl-5-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]sulfonylbenzimidazol-2-one has a molecular weight of 442.54 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]sulfonylbenzimidazol-2-one is sourced from PubChem (CID 46377655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).