methyl 4-[4-[2-(3,4-difluorophenoxy)-2-methylpropanoyl]-3-methylpiperazin-1-yl]sulfonylbenzoate

C23H26F2N2O6S — CID 175467256

IUPACmethyl 4-[4-[2-(3,4-difluorophenoxy)-2-methylpropanoyl]-3-methylpiperazin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C(C)(C)Oc3ccc(F)c(F)c3)C(C)C2)cc1
InChIInChI=1S/C23H26F2N2O6S/c1-15-14-26(34(30,31)18-8-5-16(6-9-18)21(28)32-4)11-12-27(15)22(29)23(2,3)33-17-7-10-19(24)20(25)13-17/h5-10,13,15H,11-12,14H2,1-4H3
InChIKeyGKAPCLWIMWDMFZ-UHFFFAOYSA-N
MW496.53 g/mol
LogP2.83
Rot. Bonds6

About methyl 4-[4-[2-(3,4-difluorophenoxy)-2-methylpropanoyl]-3-methylpiperazin-1-yl]sulfonylbenzoate

methyl 4-[4-[2-(3,4-difluorophenoxy)-2-methylpropanoyl]-3-methylpiperazin-1-yl]sulfonylbenzoate (PubChem CID 175467256) has the molecular formula C23H26F2N2O6S and a molecular weight of 496.53 g/mol. Its IUPAC name is methyl 4-[4-[2-(3,4-difluorophenoxy)-2-methylpropanoyl]-3-methylpiperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-[4-[2-(3,4-difluorophenoxy)-2-methylpropanoyl]-3-methylpiperazin-1-yl]sulfonylbenzoate
PubChem CID175467256
Molecular FormulaC23H26F2N2O6S
Molecular Weight496.53 g/mol
Exact Mass496.15
IUPAC Namemethyl 4-[4-[2-(3,4-difluorophenoxy)-2-methylpropanoyl]-3-methylpiperazin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C(C)(C)Oc3ccc(F)c(F)c3)C(C)C2)cc1
InChIInChI=1S/C23H26F2N2O6S/c1-15-14-26(34(30,31)18-8-5-16(6-9-18)21(28)32-4)11-12-27(15)22(29)23(2,3)33-17-7-10-19(24)20(25)13-17/h5-10,13,15H,11-12,14H2,1-4H3
InChIKeyGKAPCLWIMWDMFZ-UHFFFAOYSA-N
XLogP2.83
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-(3,4-difluorophenoxy)-2-methylpropanoyl]-3-methylpiperazin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 4-[4-[2-(3,4-difluorophenoxy)-2-methylpropanoyl]-3-methylpiperazin-1-yl]sulfonylbenzoate (CID 175467256) is methyl 4-[4-[2-(3,4-difluorophenoxy)-2-methylpropanoyl]-3-methylpiperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 4-[4-[2-(3,4-difluorophenoxy)-2-methylpropanoyl]-3-methylpiperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 4-[4-[2-(3,4-difluorophenoxy)-2-methylpropanoyl]-3-methylpiperazin-1-yl]sulfonylbenzoate is COC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C(C)(C)Oc3ccc(F)c(F)c3)C(C)C2)cc1.
What is the InChIKey of methyl 4-[4-[2-(3,4-difluorophenoxy)-2-methylpropanoyl]-3-methylpiperazin-1-yl]sulfonylbenzoate?
The InChIKey is GKAPCLWIMWDMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N2O6S/c1-15-14-26(34(30,31)18-8-5-16(6-9-18)21(28)32-4)11-12-27(15)22(29)23(2,3)33-17-7-10-19(24)20(25)13-17/h5-10,13,15H,11-12,14H2,1-4H3.
What are the key properties of methyl 4-[4-[2-(3,4-difluorophenoxy)-2-methylpropanoyl]-3-methylpiperazin-1-yl]sulfonylbenzoate?
methyl 4-[4-[2-(3,4-difluorophenoxy)-2-methylpropanoyl]-3-methylpiperazin-1-yl]sulfonylbenzoate has a molecular weight of 496.53 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-(3,4-difluorophenoxy)-2-methylpropanoyl]-3-methylpiperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 175467256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).