methyl 3-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate

C21H27N2O4S+ — CID 8730685

IUPACmethyl 3-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(C[NH+]2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c1
InChIInChI=1S/C21H26N2O4S/c1-16-7-8-20(17(2)13-16)28(25,26)23-11-9-22(10-12-23)15-18-5-4-6-19(14-18)21(24)27-3/h4-8,13-14H,9-12,15H2,1-3H3/p+1
InChIKeyWMJBSSPFQVLHGR-UHFFFAOYSA-O
MW403.52 g/mol
LogP1.18
Rot. Bonds5

About methyl 3-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate

methyl 3-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate (PubChem CID 8730685) has the molecular formula C21H27N2O4S+ and a molecular weight of 403.52 g/mol. Its IUPAC name is methyl 3-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate
PubChem CID8730685
Molecular FormulaC21H27N2O4S+
Molecular Weight403.52 g/mol
Exact Mass403.17
IUPAC Namemethyl 3-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(C[NH+]2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c1
InChIInChI=1S/C21H26N2O4S/c1-16-7-8-20(17(2)13-16)28(25,26)23-11-9-22(10-12-23)15-18-5-4-6-19(14-18)21(24)27-3/h4-8,13-14H,9-12,15H2,1-3H3/p+1
InChIKeyWMJBSSPFQVLHGR-UHFFFAOYSA-O
XLogP1.18
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate
CID 8742829
methyl 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate
CID 8743933
methyl 3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 8687208
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 8730833
methyl 4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 8743531
methyl 4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818495
1-[(3,4-dimethoxyphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium
CID 8816552
methyl 4-chloro-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzoate
CID 30872303
methyl 4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-3-methylbenzoate
CID 119963969
1-(2,4-dimethylphenyl)sulfonyl-N-[[3-(ethylcarbamoyl)phenyl]methyl]piperidine-4-carboxamide
CID 55724146
(2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(4-ethylphenyl)propanamide
CID 2407586
ethyl 4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate
CID 8759968

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate (CID 8730685) is methyl 3-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate is COC(=O)c1cccc(C[NH+]2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c1.
What is the InChIKey of methyl 3-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate?
The InChIKey is WMJBSSPFQVLHGR-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N2O4S/c1-16-7-8-20(17(2)13-16)28(25,26)23-11-9-22(10-12-23)15-18-5-4-6-19(14-18)21(24)27-3/h4-8,13-14H,9-12,15H2,1-3H3/p+1.
What are the key properties of methyl 3-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate?
methyl 3-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate has a molecular weight of 403.52 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate is sourced from PubChem (CID 8730685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).