3-[(4-benzylsulfonylpiperazin-1-ium-1-yl)methyl]-1H-benzimidazol-2-one

C19H23N4O3S+ — CID 8932842

IUPAC3-[(4-benzylsulfonylpiperazin-1-ium-1-yl)methyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C[NH+]1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C19H22N4O3S/c24-19-20-17-8-4-5-9-18(17)23(19)15-21-10-12-22(13-11-21)27(25,26)14-16-6-2-1-3-7-16/h1-9H,10-15H2,(H,20,24)/p+1
InChIKeyPFCLDJIEEIUSHI-UHFFFAOYSA-O
MW387.49 g/mol
LogP0.02
Rot. Bonds5

About 3-[(4-benzylsulfonylpiperazin-1-ium-1-yl)methyl]-1H-benzimidazol-2-one

3-[(4-benzylsulfonylpiperazin-1-ium-1-yl)methyl]-1H-benzimidazol-2-one (PubChem CID 8932842) has the molecular formula C19H23N4O3S+ and a molecular weight of 387.49 g/mol. Its IUPAC name is 3-[(4-benzylsulfonylpiperazin-1-ium-1-yl)methyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[(4-benzylsulfonylpiperazin-1-ium-1-yl)methyl]-1H-benzimidazol-2-one
PubChem CID8932842
Molecular FormulaC19H23N4O3S+
Molecular Weight387.49 g/mol
Exact Mass387.15
IUPAC Name3-[(4-benzylsulfonylpiperazin-1-ium-1-yl)methyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C[NH+]1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C19H22N4O3S/c24-19-20-17-8-4-5-9-18(17)23(19)15-21-10-12-22(13-11-21)27(25,26)14-16-6-2-1-3-7-16/h1-9H,10-15H2,(H,20,24)/p+1
InChIKeyPFCLDJIEEIUSHI-UHFFFAOYSA-O
XLogP0.02
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]-1-phenylmethanesulfonamide
CID 110603181
(1S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-phenylethanol
CID 9248196
1-benzylsulfonyl-4-[(2-bromophenyl)methyl]piperazin-4-ium
CID 9443287
3-[1-(2-phenylethylsulfonyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 60531984
4-benzylsulfonylpiperazine-1-carbaldehyde
CID 3750884
1,5,9-tris(benzylsulfonyl)-3-methylidene-1,5,9-triazacyclododecane
CID 140984157
3-benzylsulfonyl-5-chloro-1H-benzimidazol-2-one
CID 134815279
3-[[2-(benzenesulfonylmethyl)phenyl]methyl]-1H-benzimidazol-2-one
CID 15517403
3-(3-piperidin-1-ium-1-ylpropyl)-1H-benzimidazol-2-one chloride
CID 44664394
1-benzylsulfonyl-4-[(5-thiophen-2-yltetrazol-2-yl)methyl]piperazin-4-ium
CID 8892674
3-(cyclopropylmethyl)-1H-benzimidazol-2-one
CID 57436030
1-benzylsulfonyl-4-[2-(2-chlorophenoxy)ethyl]piperazin-4-ium
CID 9442981

Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzylsulfonylpiperazin-1-ium-1-yl)methyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[(4-benzylsulfonylpiperazin-1-ium-1-yl)methyl]-1H-benzimidazol-2-one (CID 8932842) is 3-[(4-benzylsulfonylpiperazin-1-ium-1-yl)methyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[(4-benzylsulfonylpiperazin-1-ium-1-yl)methyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[(4-benzylsulfonylpiperazin-1-ium-1-yl)methyl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C[NH+]1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 3-[(4-benzylsulfonylpiperazin-1-ium-1-yl)methyl]-1H-benzimidazol-2-one?
The InChIKey is PFCLDJIEEIUSHI-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22N4O3S/c24-19-20-17-8-4-5-9-18(17)23(19)15-21-10-12-22(13-11-21)27(25,26)14-16-6-2-1-3-7-16/h1-9H,10-15H2,(H,20,24)/p+1.
What are the key properties of 3-[(4-benzylsulfonylpiperazin-1-ium-1-yl)methyl]-1H-benzimidazol-2-one?
3-[(4-benzylsulfonylpiperazin-1-ium-1-yl)methyl]-1H-benzimidazol-2-one has a molecular weight of 387.49 g/mol, XLogP of 0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzylsulfonylpiperazin-1-ium-1-yl)methyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 8932842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).