methyl 3-(2-methylpiperazin-1-yl)sulfonylbenzoate

C13H18N2O4S — CID 62673312

IUPACmethyl 3-(2-methylpiperazin-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N2CCNCC2C)c1
InChIInChI=1S/C13H18N2O4S/c1-10-9-14-6-7-15(10)20(17,18)12-5-3-4-11(8-12)13(16)19-2/h3-5,8,10,14H,6-7,9H2,1-2H3
InChIKeyNVGYXEVORWYOBS-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.46
Rot. Bonds3

About methyl 3-(2-methylpiperazin-1-yl)sulfonylbenzoate

methyl 3-(2-methylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 62673312) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is methyl 3-(2-methylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-(2-methylpiperazin-1-yl)sulfonylbenzoate
PubChem CID62673312
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Namemethyl 3-(2-methylpiperazin-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N2CCNCC2C)c1
InChIInChI=1S/C13H18N2O4S/c1-10-9-14-6-7-15(10)20(17,18)12-5-3-4-11(8-12)13(16)19-2/h3-5,8,10,14H,6-7,9H2,1-2H3
InChIKeyNVGYXEVORWYOBS-UHFFFAOYSA-N
XLogP0.46
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-(2-methylpiperazin-1-yl)sulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-dimethyl-3-(2-methylpiperazin-1-yl)sulfonylbenzamide;hydrochloride
CID 119969871
methyl 2-methyl-4-(2-methylpiperazin-1-yl)sulfonylbenzoate
CID 119970177
methyl 4-methyl-3-(2-methylpiperazin-1-yl)sulfonylbenzoate
CID 62671544
methyl 3-piperazin-1-ylsulfonylbenzoate
CID 39384372
(2S)-2-methyl-1-(3-methylphenyl)sulfonylpiperazine
CID 82755571
methyl 3-bromo-4-(2-methylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
CID 119969763
(2S)-1-(3-chlorophenyl)sulfonyl-2-methylpiperazine
CID 82755471
methyl 2-[(2S)-2-methylpiperazin-1-yl]sulfonylbenzoate
CID 82756367
2-methyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 62672435
N-methyl-4-[(2R)-2-methylpiperazin-1-yl]sulfonylbenzamide
CID 82755291
N-methyl-4-(2-methylpiperazin-1-yl)sulfonylbenzamide;hydrochloride
CID 119969796
(2R)-1-(3,4-dimethylphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120716906

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methylpiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of methyl 3-(2-methylpiperazin-1-yl)sulfonylbenzoate (CID 62673312) is methyl 3-(2-methylpiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for methyl 3-(2-methylpiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for methyl 3-(2-methylpiperazin-1-yl)sulfonylbenzoate is COC(=O)c1cccc(S(=O)(=O)N2CCNCC2C)c1.
What is the InChIKey of methyl 3-(2-methylpiperazin-1-yl)sulfonylbenzoate?
The InChIKey is NVGYXEVORWYOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-10-9-14-6-7-15(10)20(17,18)12-5-3-4-11(8-12)13(16)19-2/h3-5,8,10,14H,6-7,9H2,1-2H3.
What are the key properties of methyl 3-(2-methylpiperazin-1-yl)sulfonylbenzoate?
methyl 3-(2-methylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 298.36 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 62673312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).