methyl 3-[4-(2-phenylethyl)piperazin-1-yl]sulfonylbenzoate

C20H24N2O4S — CID 31770724

IUPACmethyl 3-[4-(2-phenylethyl)piperazin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N2CCN(CCc3ccccc3)CC2)c1
InChIInChI=1S/C20H24N2O4S/c1-26-20(23)18-8-5-9-19(16-18)27(24,25)22-14-12-21(13-15-22)11-10-17-6-3-2-4-7-17/h2-9,16H,10-15H2,1H3
InChIKeyJPBPPEFFIMNLQP-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.02
Rot. Bonds6

About methyl 3-[4-(2-phenylethyl)piperazin-1-yl]sulfonylbenzoate

methyl 3-[4-(2-phenylethyl)piperazin-1-yl]sulfonylbenzoate (PubChem CID 31770724) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is methyl 3-[4-(2-phenylethyl)piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-[4-(2-phenylethyl)piperazin-1-yl]sulfonylbenzoate
PubChem CID31770724
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Namemethyl 3-[4-(2-phenylethyl)piperazin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N2CCN(CCc3ccccc3)CC2)c1
InChIInChI=1S/C20H24N2O4S/c1-26-20(23)18-8-5-9-19(16-18)27(24,25)22-14-12-21(13-15-22)11-10-17-6-3-2-4-7-17/h2-9,16H,10-15H2,1H3
InChIKeyJPBPPEFFIMNLQP-UHFFFAOYSA-N
XLogP2.02
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate
CID 31699946
1-(3-methoxyphenyl)sulfonyl-4-(2-phenylethyl)piperazine
CID 71954698
[3-(azepan-1-ylsulfonyl)phenyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 31951872
methyl 3-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzoate
CID 8757915
1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-4-(2-phenylethyl)piperazine
CID 112823091
methyl 3-piperazin-1-ylsulfonylbenzoate
CID 39384372
methyl 3-[4-(benzenesulfonyl)piperazin-1-yl]benzoate
CID 113078504
2-phenylethyl 3-piperidin-1-ylsulfonylbenzoate
CID 55334950
methyl 3-[4-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119963710
methyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate
CID 5009939
methyl 3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzoate
CID 47034018
methyl 3-[[3-(4-benzylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate
CID 55413124

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2-phenylethyl)piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 3-[4-(2-phenylethyl)piperazin-1-yl]sulfonylbenzoate (CID 31770724) is methyl 3-[4-(2-phenylethyl)piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 3-[4-(2-phenylethyl)piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 3-[4-(2-phenylethyl)piperazin-1-yl]sulfonylbenzoate is COC(=O)c1cccc(S(=O)(=O)N2CCN(CCc3ccccc3)CC2)c1.
What is the InChIKey of methyl 3-[4-(2-phenylethyl)piperazin-1-yl]sulfonylbenzoate?
The InChIKey is JPBPPEFFIMNLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-26-20(23)18-8-5-9-19(16-18)27(24,25)22-14-12-21(13-15-22)11-10-17-6-3-2-4-7-17/h2-9,16H,10-15H2,1H3.
What are the key properties of methyl 3-[4-(2-phenylethyl)piperazin-1-yl]sulfonylbenzoate?
methyl 3-[4-(2-phenylethyl)piperazin-1-yl]sulfonylbenzoate has a molecular weight of 388.49 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2-phenylethyl)piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 31770724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).