(4-benzylpiperazin-4-ium-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone

C20H25N2O3S+ — CID 8713455

IUPAC(4-benzylpiperazin-4-ium-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone
SMILESCS(=O)(=O)Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C20H24N2O3S/c1-26(24,25)16-18-7-9-19(10-8-18)20(23)22-13-11-21(12-14-22)15-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3/p+1
InChIKeyIODNTAFELYHAGM-UHFFFAOYSA-O
MW373.50 g/mol
LogP0.77
Rot. Bonds5

About (4-benzylpiperazin-4-ium-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone

(4-benzylpiperazin-4-ium-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone (PubChem CID 8713455) has the molecular formula C20H25N2O3S+ and a molecular weight of 373.50 g/mol. Its IUPAC name is (4-benzylpiperazin-4-ium-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-4-ium-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone
PubChem CID8713455
Molecular FormulaC20H25N2O3S+
Molecular Weight373.50 g/mol
Exact Mass373.16
IUPAC Name(4-benzylpiperazin-4-ium-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone
SMILESCS(=O)(=O)Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C20H24N2O3S/c1-26(24,25)16-18-7-9-19(10-8-18)20(23)22-13-11-21(12-14-22)15-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3/p+1
InChIKeyIODNTAFELYHAGM-UHFFFAOYSA-O
XLogP0.77
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone
CID 8641692
(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride
CID 18530111
[4-(methylsulfonylmethyl)phenyl]-(4-phenylpiperidin-1-yl)methanone
CID 39580416
[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone
CID 4754515
1-[4-(4-benzylpiperazin-4-ium-1-carbonyl)phenyl]pyrrolidin-2-one
CID 7964634
(4-benzylpiperazin-4-ium-1-yl)-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
CID 6982704
[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(4-methylsulfonylphenyl)methanone
CID 9105671
(4-benzylpiperazin-4-ium-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 9041784
(3-benzylpyrrolidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone
CID 136527673
(4-nitrophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7027641
(4-ethylpiperazin-4-ium-1-yl)-[4-(morpholin-4-ium-4-ylmethyl)phenyl]methanone
CID 7368546
[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone
CID 86832859

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-4-ium-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone?
The IUPAC name of (4-benzylpiperazin-4-ium-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone (CID 8713455) is (4-benzylpiperazin-4-ium-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone.
What is the SMILES notation for (4-benzylpiperazin-4-ium-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone?
The canonical SMILES for (4-benzylpiperazin-4-ium-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone is CS(=O)(=O)Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1.
What is the InChIKey of (4-benzylpiperazin-4-ium-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone?
The InChIKey is IODNTAFELYHAGM-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24N2O3S/c1-26(24,25)16-18-7-9-19(10-8-18)20(23)22-13-11-21(12-14-22)15-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3/p+1.
What are the key properties of (4-benzylpiperazin-4-ium-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone?
(4-benzylpiperazin-4-ium-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone has a molecular weight of 373.50 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-4-ium-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone is sourced from PubChem (CID 8713455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).