methyl 3-[[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]methyl]benzoate

C20H21N3O4S — CID 31376382

IUPACmethyl 3-[[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1
InChIInChI=1S/C20H21N3O4S/c1-27-20(24)17-7-4-5-16(13-17)15-22-9-11-23(12-10-22)28(25,26)19-8-3-2-6-18(19)14-21/h2-8,13H,9-12,15H2,1H3
InChIKeyOPMGHGWHYYVUOV-UHFFFAOYSA-N
MW399.47 g/mol
LogP1.85
Rot. Bonds5

About methyl 3-[[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]methyl]benzoate

methyl 3-[[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]methyl]benzoate (PubChem CID 31376382) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is methyl 3-[[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]methyl]benzoate
PubChem CID31376382
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Namemethyl 3-[[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1
InChIInChI=1S/C20H21N3O4S/c1-27-20(24)17-7-4-5-16(13-17)15-22-9-11-23(12-10-22)28(25,26)19-8-3-2-6-18(19)14-21/h2-8,13H,9-12,15H2,1H3
InChIKeyOPMGHGWHYYVUOV-UHFFFAOYSA-N
XLogP1.85
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate
CID 31699946
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 17456022
methyl 3-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzoate
CID 8757915
2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 9286837
2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 38506453
2-[4-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]sulfonylbenzonitrile
CID 4839964
dimethyl 2-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzene-1,4-dicarboxylate
CID 55461264
2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4846784
2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-(4-ethylphenyl)acetamide
CID 9286797
methyl 3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 8721345
2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-(2-phenylethyl)acetamide
CID 9286814
methyl 3-[4-(2-phenylethyl)piperazin-1-yl]sulfonylbenzoate
CID 31770724

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]methyl]benzoate (CID 31376382) is methyl 3-[[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]methyl]benzoate is COC(=O)c1cccc(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1.
What is the InChIKey of methyl 3-[[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]methyl]benzoate?
The InChIKey is OPMGHGWHYYVUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-27-20(24)17-7-4-5-16(13-17)15-22-9-11-23(12-10-22)28(25,26)19-8-3-2-6-18(19)14-21/h2-8,13H,9-12,15H2,1H3.
What are the key properties of methyl 3-[[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]methyl]benzoate?
methyl 3-[[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]methyl]benzoate has a molecular weight of 399.47 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 31376382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).