methyl 2-methyl-4-(2-methylpiperazin-1-yl)sulfonylbenzoate

C14H20N2O4S — CID 119970177

IUPACmethyl 2-methyl-4-(2-methylpiperazin-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCNCC2C)cc1C
InChIInChI=1S/C14H20N2O4S/c1-10-8-12(4-5-13(10)14(17)20-3)21(18,19)16-7-6-15-9-11(16)2/h4-5,8,11,15H,6-7,9H2,1-3H3
InChIKeyVFENXMDBRNQWGK-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.76
Rot. Bonds3

About methyl 2-methyl-4-(2-methylpiperazin-1-yl)sulfonylbenzoate

methyl 2-methyl-4-(2-methylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 119970177) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl 2-methyl-4-(2-methylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-(2-methylpiperazin-1-yl)sulfonylbenzoate
PubChem CID119970177
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Namemethyl 2-methyl-4-(2-methylpiperazin-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCNCC2C)cc1C
InChIInChI=1S/C14H20N2O4S/c1-10-8-12(4-5-13(10)14(17)20-3)21(18,19)16-7-6-15-9-11(16)2/h4-5,8,11,15H,6-7,9H2,1-3H3
InChIKeyVFENXMDBRNQWGK-UHFFFAOYSA-N
XLogP0.76
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-methyl-4-(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

(2R)-1-(3,4-dimethylphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120716906
methyl 3-(2-methylpiperazin-1-yl)sulfonylbenzoate
CID 62673312
methyl 4-methyl-3-(2-methylpiperazin-1-yl)sulfonylbenzoate
CID 62671544
methyl 2-methyl-4-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate
CID 120895152
methyl 4-chloro-2-(2-methylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
CID 119970165
methyl 2-[(2S)-2-methylpiperazin-1-yl]sulfonylbenzoate
CID 82756367
(2R)-1-(4-bromo-3-methylphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120716815
ethyl 4-(2-methylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
CID 119969997
ethyl 4-[(2R)-2-methylpiperazin-1-yl]sulfonylbenzoate;hydrochloride
CID 120716936
N-methyl-4-[(2R)-2-methylpiperazin-1-yl]sulfonylbenzamide
CID 82755291
(2S)-2-methyl-1-(3-methylphenyl)sulfonylpiperazine
CID 82755571
N-methyl-4-(2-methylpiperazin-1-yl)sulfonylbenzamide;hydrochloride
CID 119969796

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-(2-methylpiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of methyl 2-methyl-4-(2-methylpiperazin-1-yl)sulfonylbenzoate (CID 119970177) is methyl 2-methyl-4-(2-methylpiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for methyl 2-methyl-4-(2-methylpiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for methyl 2-methyl-4-(2-methylpiperazin-1-yl)sulfonylbenzoate is COC(=O)c1ccc(S(=O)(=O)N2CCNCC2C)cc1C.
What is the InChIKey of methyl 2-methyl-4-(2-methylpiperazin-1-yl)sulfonylbenzoate?
The InChIKey is VFENXMDBRNQWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-10-8-12(4-5-13(10)14(17)20-3)21(18,19)16-7-6-15-9-11(16)2/h4-5,8,11,15H,6-7,9H2,1-3H3.
What are the key properties of methyl 2-methyl-4-(2-methylpiperazin-1-yl)sulfonylbenzoate?
methyl 2-methyl-4-(2-methylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 312.39 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-(2-methylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 119970177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).