methyl 3-piperazin-1-ylsulfonylbenzoate

C12H16N2O4S — CID 39384372

IUPACmethyl 3-piperazin-1-ylsulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N2CCNCC2)c1
InChIInChI=1S/C12H16N2O4S/c1-18-12(15)10-3-2-4-11(9-10)19(16,17)14-7-5-13-6-8-14/h2-4,9,13H,5-8H2,1H3
InChIKeyTXYWQCDGTDSLFS-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.07
Rot. Bonds3

About methyl 3-piperazin-1-ylsulfonylbenzoate

methyl 3-piperazin-1-ylsulfonylbenzoate (PubChem CID 39384372) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is methyl 3-piperazin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-piperazin-1-ylsulfonylbenzoate
PubChem CID39384372
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Namemethyl 3-piperazin-1-ylsulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N2CCNCC2)c1
InChIInChI=1S/C12H16N2O4S/c1-18-12(15)10-3-2-4-11(9-10)19(16,17)14-7-5-13-6-8-14/h2-4,9,13H,5-8H2,1H3
InChIKeyTXYWQCDGTDSLFS-UHFFFAOYSA-N
XLogP0.07
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-piperazin-1-ylsulfonylbenzoic acid
CID 18801880
3-piperazin-1-ylsulfonylbenzohydrazide
CID 141457773
methyl 3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzoate
CID 47034018
methyl 3-(2-methylpiperazin-1-yl)sulfonylbenzoate
CID 62673312
3-(1,4-diazepan-1-ylsulfonyl)benzoic acid
CID 61405195
methyl 3-[4-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119963710
methyl 3-(3-aminoazetidin-1-yl)sulfonylbenzoate
CID 65245121
methyl 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate
CID 31699946
methyl 3-(3-morpholin-4-ylsulfonylbenzoyl)oxybenzoate
CID 7924246
1-[3-(1,4-diazepan-1-ylsulfonyl)phenyl]propan-1-one
CID 119963642
methyl 4-methyl-3-piperazin-1-ylsulfonylbenzoate;hydrochloride
CID 119961823
methyl 3-[(3R)-3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzoate
CID 142526570

Frequently Asked Questions

What is the IUPAC name of methyl 3-piperazin-1-ylsulfonylbenzoate?
The IUPAC name of methyl 3-piperazin-1-ylsulfonylbenzoate (CID 39384372) is methyl 3-piperazin-1-ylsulfonylbenzoate.
What is the SMILES notation for methyl 3-piperazin-1-ylsulfonylbenzoate?
The canonical SMILES for methyl 3-piperazin-1-ylsulfonylbenzoate is COC(=O)c1cccc(S(=O)(=O)N2CCNCC2)c1.
What is the InChIKey of methyl 3-piperazin-1-ylsulfonylbenzoate?
The InChIKey is TXYWQCDGTDSLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-18-12(15)10-3-2-4-11(9-10)19(16,17)14-7-5-13-6-8-14/h2-4,9,13H,5-8H2,1H3.
What are the key properties of methyl 3-piperazin-1-ylsulfonylbenzoate?
methyl 3-piperazin-1-ylsulfonylbenzoate has a molecular weight of 284.34 g/mol, XLogP of 0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-piperazin-1-ylsulfonylbenzoate is sourced from PubChem (CID 39384372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).