methyl 4-[[(1-acetylpiperidin-3-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate

C23H25F3N2O5S — CID 10117688

IUPACmethyl 4-[[(1-acetylpiperidin-3-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C2CCCN(C(C)=O)C2)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H25F3N2O5S/c1-16(29)27-13-3-4-20(15-27)28(14-17-5-7-18(8-6-17)22(30)33-2)34(31,32)21-11-9-19(10-12-21)23(24,25)26/h5-12,20H,3-4,13-15H2,1-2H3
InChIKeyXXKNNMIZZLDFTA-UHFFFAOYSA-N
MW498.52 g/mol
LogP3.69
Rot. Bonds6

About methyl 4-[[(1-acetylpiperidin-3-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate

methyl 4-[[(1-acetylpiperidin-3-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate (PubChem CID 10117688) has the molecular formula C23H25F3N2O5S and a molecular weight of 498.52 g/mol. Its IUPAC name is methyl 4-[[(1-acetylpiperidin-3-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(1-acetylpiperidin-3-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
PubChem CID10117688
Molecular FormulaC23H25F3N2O5S
Molecular Weight498.52 g/mol
Exact Mass498.14
IUPAC Namemethyl 4-[[(1-acetylpiperidin-3-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C2CCCN(C(C)=O)C2)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H25F3N2O5S/c1-16(29)27-13-3-4-20(15-27)28(14-17-5-7-18(8-6-17)22(30)33-2)34(31,32)21-11-9-19(10-12-21)23(24,25)26/h5-12,20H,3-4,13-15H2,1-2H3
InChIKeyXXKNNMIZZLDFTA-UHFFFAOYSA-N
XLogP3.69
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1-acetylpiperidin-3-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[(1-acetylpiperidin-3-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate (CID 10117688) is methyl 4-[[(1-acetylpiperidin-3-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(1-acetylpiperidin-3-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(1-acetylpiperidin-3-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate is COC(=O)c1ccc(CN(C2CCCN(C(C)=O)C2)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of methyl 4-[[(1-acetylpiperidin-3-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate?
The InChIKey is XXKNNMIZZLDFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O5S/c1-16(29)27-13-3-4-20(15-27)28(14-17-5-7-18(8-6-17)22(30)33-2)34(31,32)21-11-9-19(10-12-21)23(24,25)26/h5-12,20H,3-4,13-15H2,1-2H3.
What are the key properties of methyl 4-[[(1-acetylpiperidin-3-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate?
methyl 4-[[(1-acetylpiperidin-3-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate has a molecular weight of 498.52 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1-acetylpiperidin-3-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate is sourced from PubChem (CID 10117688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).