methyl 4-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate

C17H20ClN2O4S2+ — CID 9304431

IUPACmethyl 4-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(C[NH+]2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1
InChIInChI=1S/C17H19ClN2O4S2/c1-24-17(21)14-4-2-13(3-5-14)12-19-8-10-20(11-9-19)26(22,23)16-7-6-15(18)25-16/h2-7H,8-12H2,1H3/p+1
InChIKeyLEKFFZMUTHQQNG-UHFFFAOYSA-O
MW415.94 g/mol
LogP1.28
Rot. Bonds5

About methyl 4-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate

methyl 4-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate (PubChem CID 9304431) has the molecular formula C17H20ClN2O4S2+ and a molecular weight of 415.94 g/mol. Its IUPAC name is methyl 4-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate
PubChem CID9304431
Molecular FormulaC17H20ClN2O4S2+
Molecular Weight415.94 g/mol
Exact Mass415.05
IUPAC Namemethyl 4-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(C[NH+]2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1
InChIInChI=1S/C17H19ClN2O4S2/c1-24-17(21)14-4-2-13(3-5-14)12-19-8-10-20(11-9-19)26(22,23)16-7-6-15(18)25-16/h2-7H,8-12H2,1H3/p+1
InChIKeyLEKFFZMUTHQQNG-UHFFFAOYSA-O
XLogP1.28
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.94
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 8743531
ethyl N-[2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]acetyl]carbamate
CID 9304373
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 9304360
[4-(aminomethyl)phenyl]-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 119268885
methyl 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate
CID 8743933
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 9304497
methyl N-[2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]acetyl]carbamate
CID 9304423
1-(5-chlorothiophen-2-yl)sulfonyl-4-(4-ethylphenyl)piperazine
CID 113075957
methyl 1-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]triazole-4-carboxylate
CID 55681263
(2R)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 95088825
methyl 4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 6926435
methyl 2-[(3S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-3-yl]sulfanylacetate
CID 99982681

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate (CID 9304431) is methyl 4-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate is COC(=O)c1ccc(C[NH+]2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1.
What is the InChIKey of methyl 4-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate?
The InChIKey is LEKFFZMUTHQQNG-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19ClN2O4S2/c1-24-17(21)14-4-2-13(3-5-14)12-19-8-10-20(11-9-19)26(22,23)16-7-6-15(18)25-16/h2-7H,8-12H2,1H3/p+1.
What are the key properties of methyl 4-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate?
methyl 4-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate has a molecular weight of 415.94 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate is sourced from PubChem (CID 9304431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).