ethyl 1-[[2-(1-benzothiophen-2-yl)-5-methyl-4-(trifluoromethoxy)phenyl]methylsulfamoyl]piperidine-4-carboxylate

C25H27F3N2O5S2 — CID 67426173

IUPACethyl 1-[[2-(1-benzothiophen-2-yl)-5-methyl-4-(trifluoromethoxy)phenyl]methylsulfamoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)NCc2cc(C)c(OC(F)(F)F)cc2-c2cc3ccccc3s2)CC1
InChIInChI=1S/C25H27F3N2O5S2/c1-3-34-24(31)17-8-10-30(11-9-17)37(32,33)29-15-19-12-16(2)21(35-25(26,27)28)14-20(19)23-13-18-6-4-5-7-22(18)36-23/h4-7,12-14,17,29H,3,8-11,15H2,1-2H3
InChIKeyYININBLGXLEZRV-UHFFFAOYSA-N
MW556.63 g/mol
LogP5.38
Rot. Bonds8

About ethyl 1-[[2-(1-benzothiophen-2-yl)-5-methyl-4-(trifluoromethoxy)phenyl]methylsulfamoyl]piperidine-4-carboxylate

ethyl 1-[[2-(1-benzothiophen-2-yl)-5-methyl-4-(trifluoromethoxy)phenyl]methylsulfamoyl]piperidine-4-carboxylate (PubChem CID 67426173) has the molecular formula C25H27F3N2O5S2 and a molecular weight of 556.63 g/mol. Its IUPAC name is ethyl 1-[[2-(1-benzothiophen-2-yl)-5-methyl-4-(trifluoromethoxy)phenyl]methylsulfamoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[2-(1-benzothiophen-2-yl)-5-methyl-4-(trifluoromethoxy)phenyl]methylsulfamoyl]piperidine-4-carboxylate
PubChem CID67426173
Molecular FormulaC25H27F3N2O5S2
Molecular Weight556.63 g/mol
Exact Mass556.13
IUPAC Nameethyl 1-[[2-(1-benzothiophen-2-yl)-5-methyl-4-(trifluoromethoxy)phenyl]methylsulfamoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)NCc2cc(C)c(OC(F)(F)F)cc2-c2cc3ccccc3s2)CC1
InChIInChI=1S/C25H27F3N2O5S2/c1-3-34-24(31)17-8-10-30(11-9-17)37(32,33)29-15-19-12-16(2)21(35-25(26,27)28)14-20(19)23-13-18-6-4-5-7-22(18)36-23/h4-7,12-14,17,29H,3,8-11,15H2,1-2H3
InChIKeyYININBLGXLEZRV-UHFFFAOYSA-N
XLogP5.38
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.63
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[[2-(1-benzothiophen-2-yl)-5-methyl-4-(trifluoromethoxy)phenyl]methylsulfamoyl]piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-[6-(1-benzothiophen-2-yl)quinolin-2-yl]piperidine-4-carboxylate
CID 156558103
ethyl 1-(2-hydroxyethylsulfamoyl)piperidine-4-carboxylate
CID 43502025
ethyl 1-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)piperidine-4-carboxylate
CID 60983708
(2S)-3-[(4-ethoxycarbonylpiperidin-1-yl)sulfonylamino]-2-hydroxypropanoic acid
CID 104935936
ethyl 1-(2-aminopropylsulfamoyl)piperidine-4-carboxylate
CID 63731077
ethyl 1-[[3-(4-chlorophenyl)cyclobutyl]sulfamoyl]piperidine-4-carboxylate
CID 166223415
ethyl 1-[(5-fluoro-1-benzothiophen-2-yl)methylcarbamoyl]piperidine-4-carboxylate
CID 60562915
1-[(2-fluorophenyl)methylsulfamoyl]piperidine-4-carboxylic acid
CID 60858075
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303
ethyl 1-(propan-2-ylsulfamoyl)piperidine-4-carboxylate
CID 60731767
ethyl 1-(5-ethoxy-2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 39116381
6-(1-benzothiophen-2-yl)-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]pyridine-3-carboxylic acid
CID 125165810

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-(1-benzothiophen-2-yl)-5-methyl-4-(trifluoromethoxy)phenyl]methylsulfamoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[2-(1-benzothiophen-2-yl)-5-methyl-4-(trifluoromethoxy)phenyl]methylsulfamoyl]piperidine-4-carboxylate (CID 67426173) is ethyl 1-[[2-(1-benzothiophen-2-yl)-5-methyl-4-(trifluoromethoxy)phenyl]methylsulfamoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[2-(1-benzothiophen-2-yl)-5-methyl-4-(trifluoromethoxy)phenyl]methylsulfamoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[2-(1-benzothiophen-2-yl)-5-methyl-4-(trifluoromethoxy)phenyl]methylsulfamoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)NCc2cc(C)c(OC(F)(F)F)cc2-c2cc3ccccc3s2)CC1.
What is the InChIKey of ethyl 1-[[2-(1-benzothiophen-2-yl)-5-methyl-4-(trifluoromethoxy)phenyl]methylsulfamoyl]piperidine-4-carboxylate?
The InChIKey is YININBLGXLEZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O5S2/c1-3-34-24(31)17-8-10-30(11-9-17)37(32,33)29-15-19-12-16(2)21(35-25(26,27)28)14-20(19)23-13-18-6-4-5-7-22(18)36-23/h4-7,12-14,17,29H,3,8-11,15H2,1-2H3.
What are the key properties of ethyl 1-[[2-(1-benzothiophen-2-yl)-5-methyl-4-(trifluoromethoxy)phenyl]methylsulfamoyl]piperidine-4-carboxylate?
ethyl 1-[[2-(1-benzothiophen-2-yl)-5-methyl-4-(trifluoromethoxy)phenyl]methylsulfamoyl]piperidine-4-carboxylate has a molecular weight of 556.63 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2-(1-benzothiophen-2-yl)-5-methyl-4-(trifluoromethoxy)phenyl]methylsulfamoyl]piperidine-4-carboxylate is sourced from PubChem (CID 67426173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).