methyl 4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoate

C14H20N2O4S — CID 27128637

IUPACmethyl 4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C14H20N2O4S/c1-20-14(17)13-5-3-12(4-6-13)11-15-7-9-16(10-8-15)21(2,18)19/h3-6H,7-11H2,1-2H3
InChIKeyXPHWAFOKSQSGHE-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.55
Rot. Bonds4

About methyl 4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoate

methyl 4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoate (PubChem CID 27128637) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl 4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoate
PubChem CID27128637
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Namemethyl 4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C14H20N2O4S/c1-20-14(17)13-5-3-12(4-6-13)11-15-7-9-16(10-8-15)21(2,18)19/h3-6H,7-11H2,1-2H3
InChIKeyXPHWAFOKSQSGHE-UHFFFAOYSA-N
XLogP0.55
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[(3R,5S)-3,5-dimethyl-4-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]benzoate
CID 118367348
4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzohydrazide
CID 63572108
N-ethyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43918377
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
4-[(4-methylsulfonylpiperazin-1-yl)methyl]-N-propylbenzamide
CID 43924194
methyl 4-(thiomorpholin-4-ylmethyl)benzoate
CID 10106210
methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592
methyl 4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzoate
CID 32691258
methyl 4-[(4-cyclopropylpiperazin-1-yl)methyl]benzoate
CID 61441365
methyl 4-[(4-ethenylpiperazin-1-yl)methyl]benzoate
CID 129109029
(4-methylpiperazin-1-yl)-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methanone
CID 43924483
N-(4-chlorophenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43919467

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoate (CID 27128637) is methyl 4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoate is COC(=O)c1ccc(CN2CCN(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of methyl 4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoate?
The InChIKey is XPHWAFOKSQSGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-20-14(17)13-5-3-12(4-6-13)11-15-7-9-16(10-8-15)21(2,18)19/h3-6H,7-11H2,1-2H3.
What are the key properties of methyl 4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoate?
methyl 4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoate has a molecular weight of 312.39 g/mol, XLogP of 0.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoate is sourced from PubChem (CID 27128637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).