methyl 4-[(3R)-3-methyl-4-(2-methylsulfonylethyl)piperazin-1-yl]benzoate

C16H24N2O4S — CID 94819887

IUPACmethyl 4-[(3R)-3-methyl-4-(2-methylsulfonylethyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(CCS(C)(=O)=O)[C@H](C)C2)cc1
InChIInChI=1S/C16H24N2O4S/c1-13-12-18(9-8-17(13)10-11-23(3,20)21)15-6-4-14(5-7-15)16(19)22-2/h4-7,13H,8-12H2,1-3H3/t13-/m1/s1
InChIKeyBHYHKJGMYZFADY-CYBMUJFWSA-N
MW340.45 g/mol
LogP1.03
Rot. Bonds5

About methyl 4-[(3R)-3-methyl-4-(2-methylsulfonylethyl)piperazin-1-yl]benzoate

methyl 4-[(3R)-3-methyl-4-(2-methylsulfonylethyl)piperazin-1-yl]benzoate (PubChem CID 94819887) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is methyl 4-[(3R)-3-methyl-4-(2-methylsulfonylethyl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3R)-3-methyl-4-(2-methylsulfonylethyl)piperazin-1-yl]benzoate
PubChem CID94819887
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Namemethyl 4-[(3R)-3-methyl-4-(2-methylsulfonylethyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(CCS(C)(=O)=O)[C@H](C)C2)cc1
InChIInChI=1S/C16H24N2O4S/c1-13-12-18(9-8-17(13)10-11-23(3,20)21)15-6-4-14(5-7-15)16(19)22-2/h4-7,13H,8-12H2,1-3H3/t13-/m1/s1
InChIKeyBHYHKJGMYZFADY-CYBMUJFWSA-N
XLogP1.03
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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methyl 4-[(3S)-4-[(2R)-1-amino-1-oxopropan-2-yl]-3-methylpiperazin-1-yl]benzoate
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methyl 4-[(3R)-3-methyl-4-pyrimidin-2-ylpiperazin-1-yl]benzoate
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(2R)-1-[2-(benzenesulfonyl)ethyl]-2-methyl-4-phenylpiperazine
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(2S)-1-[2-(benzenesulfonyl)ethyl]-2-methyl-4-phenylpiperazine
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methyl 4-[4-[(3-fluorophenyl)methylsulfonyl]-3-methylpiperazin-1-yl]benzoate
CID 56586945
methyl 4-amino-3-(4-ethyl-3-methylpiperazin-1-yl)benzoate
CID 82796254
methyl 4-[3-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R)-3-methyl-4-(2-methylsulfonylethyl)piperazin-1-yl]benzoate?
The IUPAC name of methyl 4-[(3R)-3-methyl-4-(2-methylsulfonylethyl)piperazin-1-yl]benzoate (CID 94819887) is methyl 4-[(3R)-3-methyl-4-(2-methylsulfonylethyl)piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(3R)-3-methyl-4-(2-methylsulfonylethyl)piperazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[(3R)-3-methyl-4-(2-methylsulfonylethyl)piperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(CCS(C)(=O)=O)[C@H](C)C2)cc1.
What is the InChIKey of methyl 4-[(3R)-3-methyl-4-(2-methylsulfonylethyl)piperazin-1-yl]benzoate?
The InChIKey is BHYHKJGMYZFADY-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-13-12-18(9-8-17(13)10-11-23(3,20)21)15-6-4-14(5-7-15)16(19)22-2/h4-7,13H,8-12H2,1-3H3/t13-/m1/s1.
What are the key properties of methyl 4-[(3R)-3-methyl-4-(2-methylsulfonylethyl)piperazin-1-yl]benzoate?
methyl 4-[(3R)-3-methyl-4-(2-methylsulfonylethyl)piperazin-1-yl]benzoate has a molecular weight of 340.45 g/mol, XLogP of 1.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R)-3-methyl-4-(2-methylsulfonylethyl)piperazin-1-yl]benzoate is sourced from PubChem (CID 94819887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).