methyl 2-[(2S)-2-methylpiperazin-1-yl]sulfonylbenzoate

C13H18N2O4S — CID 82756367

IUPACmethyl 2-[(2S)-2-methylpiperazin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCNC[C@@H]1C
InChIInChI=1S/C13H18N2O4S/c1-10-9-14-7-8-15(10)20(17,18)12-6-4-3-5-11(12)13(16)19-2/h3-6,10,14H,7-9H2,1-2H3/t10-/m0/s1
InChIKeyUMZWCLGDHZOEPA-JTQLQIEISA-N
MW298.36 g/mol
LogP0.46
Rot. Bonds3

About methyl 2-[(2S)-2-methylpiperazin-1-yl]sulfonylbenzoate

methyl 2-[(2S)-2-methylpiperazin-1-yl]sulfonylbenzoate (PubChem CID 82756367) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is methyl 2-[(2S)-2-methylpiperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-[(2S)-2-methylpiperazin-1-yl]sulfonylbenzoate
PubChem CID82756367
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Namemethyl 2-[(2S)-2-methylpiperazin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCNC[C@@H]1C
InChIInChI=1S/C13H18N2O4S/c1-10-9-14-7-8-15(10)20(17,18)12-6-4-3-5-11(12)13(16)19-2/h3-6,10,14H,7-9H2,1-2H3/t10-/m0/s1
InChIKeyUMZWCLGDHZOEPA-JTQLQIEISA-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

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Related Compounds

methyl 4-chloro-2-(2-methylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
CID 119970165
methyl 2-methyl-4-(2-methylpiperazin-1-yl)sulfonylbenzoate
CID 119970177
methyl 4-methyl-3-(2-methylpiperazin-1-yl)sulfonylbenzoate
CID 62671544
methyl 3-(2-methylpiperazin-1-yl)sulfonylbenzoate
CID 62673312
(2S)-2-methyl-1-naphthalen-1-ylsulfonylpiperazine;hydrochloride
CID 120717041
methyl 3-bromo-4-(2-methylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
CID 119969763
methyl 2-[(2R)-2-methylpiperazin-1-yl]benzoate
CID 45072841
methyl 2-(3-methylpyrrolidin-1-yl)sulfonylbenzoate
CID 113229712
methyl 4-methoxy-5-(2-methylpiperazin-1-yl)sulfonylthiophene-2-carboxylate;hydrochloride
CID 119969979
methyl 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylbenzoate;hydrochloride
CID 120764505
(2S)-1-(2-fluoro-3-methylphenyl)sulfonyl-2-methylpiperazine
CID 99838369
methyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 79028511

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-2-methylpiperazin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 2-[(2S)-2-methylpiperazin-1-yl]sulfonylbenzoate (CID 82756367) is methyl 2-[(2S)-2-methylpiperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 2-[(2S)-2-methylpiperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 2-[(2S)-2-methylpiperazin-1-yl]sulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCNC[C@@H]1C.
What is the InChIKey of methyl 2-[(2S)-2-methylpiperazin-1-yl]sulfonylbenzoate?
The InChIKey is UMZWCLGDHZOEPA-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-10-9-14-7-8-15(10)20(17,18)12-6-4-3-5-11(12)13(16)19-2/h3-6,10,14H,7-9H2,1-2H3/t10-/m0/s1.
What are the key properties of methyl 2-[(2S)-2-methylpiperazin-1-yl]sulfonylbenzoate?
methyl 2-[(2S)-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 2-[(2S)-2-methylpiperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 82756367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).