methyl 2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]benzoate

C19H22N2O4S — CID 113078432

IUPACmethyl 2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1N1CCN(S(=O)(=O)c2ccccc2C)CC1
InChIInChI=1S/C19H22N2O4S/c1-15-7-3-6-10-18(15)26(23,24)21-13-11-20(12-14-21)17-9-5-4-8-16(17)19(22)25-2/h3-10H,11-14H2,1-2H3
InChIKeyLHWKRBRRHQOTPB-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.29
Rot. Bonds4

About methyl 2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]benzoate

methyl 2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]benzoate (PubChem CID 113078432) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is methyl 2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]benzoate
PubChem CID113078432
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Namemethyl 2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1N1CCN(S(=O)(=O)c2ccccc2C)CC1
InChIInChI=1S/C19H22N2O4S/c1-15-7-3-6-10-18(15)26(23,24)21-13-11-20(12-14-21)17-9-5-4-8-16(17)19(22)25-2/h3-10H,11-14H2,1-2H3
InChIKeyLHWKRBRRHQOTPB-UHFFFAOYSA-N
XLogP2.29
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]benzoate?
The IUPAC name of methyl 2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]benzoate (CID 113078432) is methyl 2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]benzoate.
What is the SMILES notation for methyl 2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]benzoate?
The canonical SMILES for methyl 2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]benzoate is COC(=O)c1ccccc1N1CCN(S(=O)(=O)c2ccccc2C)CC1.
What is the InChIKey of methyl 2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]benzoate?
The InChIKey is LHWKRBRRHQOTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-15-7-3-6-10-18(15)26(23,24)21-13-11-20(12-14-21)17-9-5-4-8-16(17)19(22)25-2/h3-10H,11-14H2,1-2H3.
What are the key properties of methyl 2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]benzoate?
methyl 2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]benzoate has a molecular weight of 374.46 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]benzoate is sourced from PubChem (CID 113078432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).