methyl 4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]benzoate

C19H23N2O4S+ — CID 8743531

IUPACmethyl 4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(C[NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C19H22N2O4S/c1-25-19(22)17-9-7-16(8-10-17)15-20-11-13-21(14-12-20)26(23,24)18-5-3-2-4-6-18/h2-10H,11-15H2,1H3/p+1
InChIKeyCEWCQCWJWMZTJD-UHFFFAOYSA-O
MW375.47 g/mol
LogP0.56
Rot. Bonds5

About methyl 4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]benzoate

methyl 4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]benzoate (PubChem CID 8743531) has the molecular formula C19H23N2O4S+ and a molecular weight of 375.47 g/mol. Its IUPAC name is methyl 4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]benzoate
PubChem CID8743531
Molecular FormulaC19H23N2O4S+
Molecular Weight375.47 g/mol
Exact Mass375.14
IUPAC Namemethyl 4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(C[NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C19H22N2O4S/c1-25-19(22)17-9-7-16(8-10-17)15-20-11-13-21(14-12-20)26(23,24)18-5-3-2-4-6-18/h2-10H,11-15H2,1H3/p+1
InChIKeyCEWCQCWJWMZTJD-UHFFFAOYSA-O
XLogP0.56
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]benzoate with MolForge

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Related Compounds

1-(benzenesulfonyl)-4-[(4-ethylphenyl)methyl]piperazin-4-ium
CID 4743473
methyl 4-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate
CID 9304431
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 2-[4-(4-benzylpiperazin-4-ium-1-yl)sulfonylphenoxy]acetate
CID 2193886
methyl 4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 6926435
methyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate
CID 43920302
1-benzyl-4-(4-methylphenyl)sulfonylpiperazin-1-ium chloride
CID 18532110
(4-methoxycarbonylphenyl)methyl 1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylate
CID 42988286
methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549
methyl 4-[(E)-(4-benzylpiperazin-4-ium-1-yl)iminomethyl]benzoate
CID 6861760
ethyl 4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate
CID 8759968

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]benzoate (CID 8743531) is methyl 4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]benzoate is COC(=O)c1ccc(C[NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of methyl 4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]benzoate?
The InChIKey is CEWCQCWJWMZTJD-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22N2O4S/c1-25-19(22)17-9-7-16(8-10-17)15-20-11-13-21(14-12-20)26(23,24)18-5-3-2-4-6-18/h2-10H,11-15H2,1H3/p+1.
What are the key properties of methyl 4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]benzoate?
methyl 4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]benzoate has a molecular weight of 375.47 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]benzoate is sourced from PubChem (CID 8743531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).