methyl 1-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]triazole-4-carboxylate

C13H16ClN5O4S2 — CID 55681263

IUPACmethyl 1-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CN2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)nn1
InChIInChI=1S/C13H16ClN5O4S2/c1-23-13(20)10-8-18(16-15-10)9-17-4-6-19(7-5-17)25(21,22)12-3-2-11(14)24-12/h2-3,8H,4-7,9H2,1H3
InChIKeyDRHCETGZKSZBRD-UHFFFAOYSA-N
MW405.89 g/mol
LogP0.74
Rot. Bonds5

About methyl 1-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]triazole-4-carboxylate

methyl 1-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]triazole-4-carboxylate (PubChem CID 55681263) has the molecular formula C13H16ClN5O4S2 and a molecular weight of 405.89 g/mol. Its IUPAC name is methyl 1-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]triazole-4-carboxylate
PubChem CID55681263
Molecular FormulaC13H16ClN5O4S2
Molecular Weight405.89 g/mol
Exact Mass405.03
IUPAC Namemethyl 1-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CN2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)nn1
InChIInChI=1S/C13H16ClN5O4S2/c1-23-13(20)10-8-18(16-15-10)9-17-4-6-19(7-5-17)25(21,22)12-3-2-11(14)24-12/h2-3,8H,4-7,9H2,1H3
InChIKeyDRHCETGZKSZBRD-UHFFFAOYSA-N
XLogP0.74
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

methyl 1-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]triazole-4-carboxylate
CID 55681332
methyl N-[2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]acetyl]carbamate
CID 9304423
5-chloro-4-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]thiadiazole
CID 46562847
methyl 4-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate
CID 9304431
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 112801006
(1S)-2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-1-phenylethanol
CID 9248163
(1R)-2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-1-phenylethanol
CID 9248165
N-(4-chlorophenyl)-2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]acetamide
CID 31378805
(5S)-3-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-5-propylimidazolidine-2,4-dione
CID 9244177
1-(5-chlorothiophen-2-yl)sulfonyl-4-(2,5-dimethoxyphenyl)sulfonylpiperazine
CID 19684867
2-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione
CID 9244184
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(2-methylpropylcarbamoyl)acetamide
CID 9304405

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]triazole-4-carboxylate (CID 55681263) is methyl 1-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]triazole-4-carboxylate is COC(=O)c1cn(CN2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)nn1.
What is the InChIKey of methyl 1-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]triazole-4-carboxylate?
The InChIKey is DRHCETGZKSZBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O4S2/c1-23-13(20)10-8-18(16-15-10)9-17-4-6-19(7-5-17)25(21,22)12-3-2-11(14)24-12/h2-3,8H,4-7,9H2,1H3.
What are the key properties of methyl 1-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]triazole-4-carboxylate?
methyl 1-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]triazole-4-carboxylate has a molecular weight of 405.89 g/mol, XLogP of 0.74, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]triazole-4-carboxylate is sourced from PubChem (CID 55681263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).