[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(4-methylsulfonylphenyl)methanone

C20H25N2O3S+ — CID 9105671

IUPAC[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(4-methylsulfonylphenyl)methanone
SMILESCc1cccc(C[NH+]2CCN(C(=O)c3ccc(S(C)(=O)=O)cc3)CC2)c1
InChIInChI=1S/C20H24N2O3S/c1-16-4-3-5-17(14-16)15-21-10-12-22(13-11-21)20(23)18-6-8-19(9-7-18)26(2,24)25/h3-9,14H,10-13,15H2,1-2H3/p+1
InChIKeyTUWAYSREBYODGZ-UHFFFAOYSA-O
MW373.50 g/mol
LogP0.94
Rot. Bonds4

About [4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(4-methylsulfonylphenyl)methanone

[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(4-methylsulfonylphenyl)methanone (PubChem CID 9105671) has the molecular formula C20H25N2O3S+ and a molecular weight of 373.50 g/mol. Its IUPAC name is [4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(4-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(4-methylsulfonylphenyl)methanone
PubChem CID9105671
Molecular FormulaC20H25N2O3S+
Molecular Weight373.50 g/mol
Exact Mass373.16
IUPAC Name[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(4-methylsulfonylphenyl)methanone
SMILESCc1cccc(C[NH+]2CCN(C(=O)c3ccc(S(C)(=O)=O)cc3)CC2)c1
InChIInChI=1S/C20H24N2O3S/c1-16-4-3-5-17(14-16)15-21-10-12-22(13-11-21)20(23)18-6-8-19(9-7-18)26(2,24)25/h3-9,14H,10-13,15H2,1-2H3/p+1
InChIKeyTUWAYSREBYODGZ-UHFFFAOYSA-O
XLogP0.94
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-[4-(1,3,4-oxadiazol-2-yl)phenyl]methanone
CID 9092492
[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone chloride
CID 28752
2-chloro-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 2454964
[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 9163498
(4-benzylpiperazin-4-ium-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone
CID 8713455
1-(4-chlorophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium
CID 4755642
4-ethyl-N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]benzenesulfonamide
CID 9237931
(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride
CID 18530111
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 110818154
5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-2-methylbenzenesulfonamide
CID 9092845
(4-methylphenyl)-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110365452
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 3561585

Frequently Asked Questions

What is the IUPAC name of [4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(4-methylsulfonylphenyl)methanone?
The IUPAC name of [4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(4-methylsulfonylphenyl)methanone (CID 9105671) is [4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(4-methylsulfonylphenyl)methanone.
What is the SMILES notation for [4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(4-methylsulfonylphenyl)methanone?
The canonical SMILES for [4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(4-methylsulfonylphenyl)methanone is Cc1cccc(C[NH+]2CCN(C(=O)c3ccc(S(C)(=O)=O)cc3)CC2)c1.
What is the InChIKey of [4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(4-methylsulfonylphenyl)methanone?
The InChIKey is TUWAYSREBYODGZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24N2O3S/c1-16-4-3-5-17(14-16)15-21-10-12-22(13-11-21)20(23)18-6-8-19(9-7-18)26(2,24)25/h3-9,14H,10-13,15H2,1-2H3/p+1.
What are the key properties of [4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(4-methylsulfonylphenyl)methanone?
[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(4-methylsulfonylphenyl)methanone has a molecular weight of 373.50 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(4-methylsulfonylphenyl)methanone is sourced from PubChem (CID 9105671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).