methyl 4-[4-[(3-fluorophenyl)methylsulfonyl]-3-methylpiperazin-1-yl]benzoate

C20H23FN2O4S — CID 56586945

IUPACmethyl 4-[4-[(3-fluorophenyl)methylsulfonyl]-3-methylpiperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(S(=O)(=O)Cc3cccc(F)c3)C(C)C2)cc1
InChIInChI=1S/C20H23FN2O4S/c1-15-13-22(19-8-6-17(7-9-19)20(24)27-2)10-11-23(15)28(25,26)14-16-4-3-5-18(21)12-16/h3-9,12,15H,10-11,13-14H2,1-2H3
InChIKeyRLGAKUSXFWJZDX-UHFFFAOYSA-N
MW406.48 g/mol
LogP2.65
Rot. Bonds5

About methyl 4-[4-[(3-fluorophenyl)methylsulfonyl]-3-methylpiperazin-1-yl]benzoate

methyl 4-[4-[(3-fluorophenyl)methylsulfonyl]-3-methylpiperazin-1-yl]benzoate (PubChem CID 56586945) has the molecular formula C20H23FN2O4S and a molecular weight of 406.48 g/mol. Its IUPAC name is methyl 4-[4-[(3-fluorophenyl)methylsulfonyl]-3-methylpiperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(3-fluorophenyl)methylsulfonyl]-3-methylpiperazin-1-yl]benzoate
PubChem CID56586945
Molecular FormulaC20H23FN2O4S
Molecular Weight406.48 g/mol
Exact Mass406.14
IUPAC Namemethyl 4-[4-[(3-fluorophenyl)methylsulfonyl]-3-methylpiperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(S(=O)(=O)Cc3cccc(F)c3)C(C)C2)cc1
InChIInChI=1S/C20H23FN2O4S/c1-15-13-22(19-8-6-17(7-9-19)20(24)27-2)10-11-23(15)28(25,26)14-16-4-3-5-18(21)12-16/h3-9,12,15H,10-11,13-14H2,1-2H3
InChIKeyRLGAKUSXFWJZDX-UHFFFAOYSA-N
XLogP2.65
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(3-fluorophenyl)methylsulfonyl]-3-methylpiperazin-1-yl]benzoate?
The IUPAC name of methyl 4-[4-[(3-fluorophenyl)methylsulfonyl]-3-methylpiperazin-1-yl]benzoate (CID 56586945) is methyl 4-[4-[(3-fluorophenyl)methylsulfonyl]-3-methylpiperazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[(3-fluorophenyl)methylsulfonyl]-3-methylpiperazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-[(3-fluorophenyl)methylsulfonyl]-3-methylpiperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(S(=O)(=O)Cc3cccc(F)c3)C(C)C2)cc1.
What is the InChIKey of methyl 4-[4-[(3-fluorophenyl)methylsulfonyl]-3-methylpiperazin-1-yl]benzoate?
The InChIKey is RLGAKUSXFWJZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O4S/c1-15-13-22(19-8-6-17(7-9-19)20(24)27-2)10-11-23(15)28(25,26)14-16-4-3-5-18(21)12-16/h3-9,12,15H,10-11,13-14H2,1-2H3.
What are the key properties of methyl 4-[4-[(3-fluorophenyl)methylsulfonyl]-3-methylpiperazin-1-yl]benzoate?
methyl 4-[4-[(3-fluorophenyl)methylsulfonyl]-3-methylpiperazin-1-yl]benzoate has a molecular weight of 406.48 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(3-fluorophenyl)methylsulfonyl]-3-methylpiperazin-1-yl]benzoate is sourced from PubChem (CID 56586945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).