methyl 4-(3-methyl-4-methylsulfonylpiperazin-1-yl)benzoate

C14H20N2O4S — CID 51104012

IUPACmethyl 4-(3-methyl-4-methylsulfonylpiperazin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCN(S(C)(=O)=O)C(C)C2)cc1
InChIInChI=1S/C14H20N2O4S/c1-11-10-15(8-9-16(11)21(3,18)19)13-6-4-12(5-7-13)14(17)20-2/h4-7,11H,8-10H2,1-3H3
InChIKeyYDUIHHSPKNTWEI-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.94
Rot. Bonds3

About methyl 4-(3-methyl-4-methylsulfonylpiperazin-1-yl)benzoate

methyl 4-(3-methyl-4-methylsulfonylpiperazin-1-yl)benzoate (PubChem CID 51104012) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl 4-(3-methyl-4-methylsulfonylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-methyl-4-methylsulfonylpiperazin-1-yl)benzoate
PubChem CID51104012
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Namemethyl 4-(3-methyl-4-methylsulfonylpiperazin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCN(S(C)(=O)=O)C(C)C2)cc1
InChIInChI=1S/C14H20N2O4S/c1-11-10-15(8-9-16(11)21(3,18)19)13-6-4-12(5-7-13)14(17)20-2/h4-7,11H,8-10H2,1-3H3
InChIKeyYDUIHHSPKNTWEI-UHFFFAOYSA-N
XLogP0.94
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(3R)-3-methyl-4-(2-methylsulfonylethyl)piperazin-1-yl]benzoate
CID 94819887
methyl 4-[4-[(3-fluorophenyl)methylsulfonyl]-3-methylpiperazin-1-yl]benzoate
CID 56586945
methyl 4-[(3S)-4-[(2R)-1-amino-1-oxopropan-2-yl]-3-methylpiperazin-1-yl]benzoate
CID 124839911
methyl 4-[(3R)-3-methyl-4-pyrimidin-2-ylpiperazin-1-yl]benzoate
CID 94800587
methyl 4-[3-methyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]benzoate
CID 51131028
methyl 4-[(3R)-3-methyl-4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]benzoate
CID 95299206
methyl 4-[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]benzoate
CID 100853368
methyl 4-[(3S)-3-methyl-4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]benzoate
CID 95299207
methyl 4-[(3S)-3-methylpiperidin-1-yl]benzoate
CID 90090006
methyl 4-[3-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]benzoate
CID 71874419
methyl 4-[(3R)-3-methyl-4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]benzoate
CID 95595698
methyl 4-[3-methyl-4-(1H-pyrazol-4-ylcarbamoyl)piperazin-1-yl]benzoate
CID 51104066

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-methyl-4-methylsulfonylpiperazin-1-yl)benzoate?
The IUPAC name of methyl 4-(3-methyl-4-methylsulfonylpiperazin-1-yl)benzoate (CID 51104012) is methyl 4-(3-methyl-4-methylsulfonylpiperazin-1-yl)benzoate.
What is the SMILES notation for methyl 4-(3-methyl-4-methylsulfonylpiperazin-1-yl)benzoate?
The canonical SMILES for methyl 4-(3-methyl-4-methylsulfonylpiperazin-1-yl)benzoate is COC(=O)c1ccc(N2CCN(S(C)(=O)=O)C(C)C2)cc1.
What is the InChIKey of methyl 4-(3-methyl-4-methylsulfonylpiperazin-1-yl)benzoate?
The InChIKey is YDUIHHSPKNTWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-11-10-15(8-9-16(11)21(3,18)19)13-6-4-12(5-7-13)14(17)20-2/h4-7,11H,8-10H2,1-3H3.
What are the key properties of methyl 4-(3-methyl-4-methylsulfonylpiperazin-1-yl)benzoate?
methyl 4-(3-methyl-4-methylsulfonylpiperazin-1-yl)benzoate has a molecular weight of 312.39 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-methyl-4-methylsulfonylpiperazin-1-yl)benzoate is sourced from PubChem (CID 51104012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).