(4-methylsulfonylpiperazin-1-yl)methyl benzoate

C13H18N2O4S — CID 174640875

IUPAC(4-methylsulfonylpiperazin-1-yl)methyl benzoate
SMILESCS(=O)(=O)N1CCN(COC(=O)c2ccccc2)CC1
InChIInChI=1S/C13H18N2O4S/c1-20(17,18)15-9-7-14(8-10-15)11-19-13(16)12-5-3-2-4-6-12/h2-6H,7-11H2,1H3
InChIKeyZWYSPJCKTAUYPL-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.38
Rot. Bonds4

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

(4-methylsulfonylpiperazin-1-yl)methyl benzoate (PubChem CID 174640875) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is (4-methylsulfonylpiperazin-1-yl)methyl benzoate.

Molecular Properties

Compound Name(4-methylsulfonylpiperazin-1-yl)methyl benzoate
PubChem CID174640875
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name(4-methylsulfonylpiperazin-1-yl)methyl benzoate
SMILESCS(=O)(=O)N1CCN(COC(=O)c2ccccc2)CC1
InChIInChI=1S/C13H18N2O4S/c1-20(17,18)15-9-7-14(8-10-15)11-19-13(16)12-5-3-2-4-6-12/h2-6H,7-11H2,1H3
InChIKeyZWYSPJCKTAUYPL-UHFFFAOYSA-N
XLogP0.38
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-phenylbenzoate
CID 27912347
ethyl 4-(4-methylsulfonylpiperazin-1-yl)benzoate
CID 110672935
methyl 4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoate
CID 27128637
3-[4-(3-benzoyloxypropyl)piperazin-1-yl]propyl benzoate
CID 50896875
benzyl N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]carbamate
CID 110397607
1-methylsulfonyl-4-(3-phenylpropyl)piperazine;oxalic acid
CID 17365969
2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 4-fluorobenzoate
CID 16645445
2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 4-chlorobenzoate
CID 15943858
phenyl N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]carbamate
CID 110397608
ethyl 4-[4-[2-(dibenzylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate
CID 4847165
ethyl benzoate;sulfuryl dichloride
CID 159512060
(4-methylsulfonylpiperazin-1-yl)-(4-phenoxyphenyl)methanone
CID 24517801

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonylpiperazin-1-yl)methyl benzoate?
The IUPAC name of (4-methylsulfonylpiperazin-1-yl)methyl benzoate (CID 174640875) is (4-methylsulfonylpiperazin-1-yl)methyl benzoate.
What is the SMILES notation for (4-methylsulfonylpiperazin-1-yl)methyl benzoate?
The canonical SMILES for (4-methylsulfonylpiperazin-1-yl)methyl benzoate is CS(=O)(=O)N1CCN(COC(=O)c2ccccc2)CC1.
What is the InChIKey of (4-methylsulfonylpiperazin-1-yl)methyl benzoate?
The InChIKey is ZWYSPJCKTAUYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-20(17,18)15-9-7-14(8-10-15)11-19-13(16)12-5-3-2-4-6-12/h2-6H,7-11H2,1H3.
What are the key properties of (4-methylsulfonylpiperazin-1-yl)methyl benzoate?
(4-methylsulfonylpiperazin-1-yl)methyl benzoate has a molecular weight of 298.36 g/mol, XLogP of 0.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonylpiperazin-1-yl)methyl benzoate is sourced from PubChem (CID 174640875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).