methyl 4-[[[1-(2-methylsulfanylacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate

C24H27F3N2O5S2 — CID 10143749

IUPACmethyl 4-[[[1-(2-methylsulfanylacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C2CCCN(C(=O)CSC)C2)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H27F3N2O5S2/c1-34-23(31)18-7-5-17(6-8-18)14-29(20-4-3-13-28(15-20)22(30)16-35-2)36(32,33)21-11-9-19(10-12-21)24(25,26)27/h5-12,20H,3-4,13-16H2,1-2H3
InChIKeyANCYVAYIWBAJGS-UHFFFAOYSA-N
MW544.62 g/mol
LogP4.04
Rot. Bonds8

About methyl 4-[[[1-(2-methylsulfanylacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate

methyl 4-[[[1-(2-methylsulfanylacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate (PubChem CID 10143749) has the molecular formula C24H27F3N2O5S2 and a molecular weight of 544.62 g/mol. Its IUPAC name is methyl 4-[[[1-(2-methylsulfanylacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[1-(2-methylsulfanylacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
PubChem CID10143749
Molecular FormulaC24H27F3N2O5S2
Molecular Weight544.62 g/mol
Exact Mass544.13
IUPAC Namemethyl 4-[[[1-(2-methylsulfanylacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C2CCCN(C(=O)CSC)C2)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H27F3N2O5S2/c1-34-23(31)18-7-5-17(6-8-18)14-29(20-4-3-13-28(15-20)22(30)16-35-2)36(32,33)21-11-9-19(10-12-21)24(25,26)27/h5-12,20H,3-4,13-16H2,1-2H3
InChIKeyANCYVAYIWBAJGS-UHFFFAOYSA-N
XLogP4.04
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.62
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[[1-(2-methylsulfanylacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[[1-(2-methoxyacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
CID 10301939
methyl 4-[[(1-methylsulfonylpiperidin-3-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
CID 58718491
N-[(4-acetylphenyl)methyl]-N-[1-(2-methoxyacetyl)piperidin-3-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 142212436
tert-butyl 3-[benzenesulfonyl-[(4-methoxycarbonylphenyl)methyl]amino]piperidine-1-carboxylate
CID 10184810
methyl 4-[[(4-methoxyphenyl)sulfonyl-[1-(2-methylpropanoyl)piperidin-3-yl]amino]methyl]benzoate
CID 58718475
tert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(2,2,2-trifluoroacetyl)phenyl]methyl]amino]piperidine-1-carboxylate
CID 58589400
methyl 4-[[(4-chlorophenyl)sulfonyl-(1-propylsulfonylpiperidin-3-yl)amino]methyl]benzoate
CID 58718454
tert-butyl 3-[(4-methoxycarbonylphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfinylamino]piperidine-1-carboxylate
CID 67564812
methyl 4-[[(4-chlorophenyl)sulfonyl-[3-(fluoromethyl)cyclohexyl]amino]methyl]benzoate
CID 90364669
tert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(morpholine-4-carbonyl)phenyl]methyl]amino]piperidine-1-carboxylate
CID 58589385
methyl 4-[cyclopropyl-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]sulfamoyl]benzoate
CID 26540361
4-ethyl-N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]benzenesulfonamide
CID 108567273

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[1-(2-methylsulfanylacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[[1-(2-methylsulfanylacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate (CID 10143749) is methyl 4-[[[1-(2-methylsulfanylacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[1-(2-methylsulfanylacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[1-(2-methylsulfanylacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate is COC(=O)c1ccc(CN(C2CCCN(C(=O)CSC)C2)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of methyl 4-[[[1-(2-methylsulfanylacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate?
The InChIKey is ANCYVAYIWBAJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O5S2/c1-34-23(31)18-7-5-17(6-8-18)14-29(20-4-3-13-28(15-20)22(30)16-35-2)36(32,33)21-11-9-19(10-12-21)24(25,26)27/h5-12,20H,3-4,13-16H2,1-2H3.
What are the key properties of methyl 4-[[[1-(2-methylsulfanylacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate?
methyl 4-[[[1-(2-methylsulfanylacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate has a molecular weight of 544.62 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[1-(2-methylsulfanylacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate is sourced from PubChem (CID 10143749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).