tert-butyl 2-[[3,5-bis(trifluoromethyl)benzoyl]sulfamoylmethyl]piperidine-1-carboxylate

C20H24F6N2O5S — CID 87868835

IUPACtert-butyl 2-[[3,5-bis(trifluoromethyl)benzoyl]sulfamoylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CS(=O)(=O)NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H24F6N2O5S/c1-18(2,3)33-17(30)28-7-5-4-6-15(28)11-34(31,32)27-16(29)12-8-13(19(21,22)23)10-14(9-12)20(24,25)26/h8-10,15H,4-7,11H2,1-3H3,(H,27,29)
InChIKeyJXOOMBIPEKYLDY-UHFFFAOYSA-N
MW518.48 g/mol
LogP4.57
Rot. Bonds4

About tert-butyl 2-[[3,5-bis(trifluoromethyl)benzoyl]sulfamoylmethyl]piperidine-1-carboxylate

tert-butyl 2-[[3,5-bis(trifluoromethyl)benzoyl]sulfamoylmethyl]piperidine-1-carboxylate (PubChem CID 87868835) has the molecular formula C20H24F6N2O5S and a molecular weight of 518.48 g/mol. Its IUPAC name is tert-butyl 2-[[3,5-bis(trifluoromethyl)benzoyl]sulfamoylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[3,5-bis(trifluoromethyl)benzoyl]sulfamoylmethyl]piperidine-1-carboxylate
PubChem CID87868835
Molecular FormulaC20H24F6N2O5S
Molecular Weight518.48 g/mol
Exact Mass518.13
IUPAC Nametert-butyl 2-[[3,5-bis(trifluoromethyl)benzoyl]sulfamoylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CS(=O)(=O)NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H24F6N2O5S/c1-18(2,3)33-17(30)28-7-5-4-6-15(28)11-34(31,32)27-16(29)12-8-13(19(21,22)23)10-14(9-12)20(24,25)26/h8-10,15H,4-7,11H2,1-3H3,(H,27,29)
InChIKeyJXOOMBIPEKYLDY-UHFFFAOYSA-N
XLogP4.57
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.48
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[[3,5-bis(trifluoromethyl)benzoyl]sulfamoylmethyl]piperidine-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3,5-bis(trifluoromethyl)benzoyl]sulfamoylmethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[3,5-bis(trifluoromethyl)benzoyl]sulfamoylmethyl]piperidine-1-carboxylate (CID 87868835) is tert-butyl 2-[[3,5-bis(trifluoromethyl)benzoyl]sulfamoylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[3,5-bis(trifluoromethyl)benzoyl]sulfamoylmethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[3,5-bis(trifluoromethyl)benzoyl]sulfamoylmethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1CS(=O)(=O)NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 2-[[3,5-bis(trifluoromethyl)benzoyl]sulfamoylmethyl]piperidine-1-carboxylate?
The InChIKey is JXOOMBIPEKYLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F6N2O5S/c1-18(2,3)33-17(30)28-7-5-4-6-15(28)11-34(31,32)27-16(29)12-8-13(19(21,22)23)10-14(9-12)20(24,25)26/h8-10,15H,4-7,11H2,1-3H3,(H,27,29).
What are the key properties of tert-butyl 2-[[3,5-bis(trifluoromethyl)benzoyl]sulfamoylmethyl]piperidine-1-carboxylate?
tert-butyl 2-[[3,5-bis(trifluoromethyl)benzoyl]sulfamoylmethyl]piperidine-1-carboxylate has a molecular weight of 518.48 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3,5-bis(trifluoromethyl)benzoyl]sulfamoylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 87868835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).