3-(difluoromethoxy)-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]benzenesulfonamide

C26H31F5N2O4S — CID 11857794

IUPAC3-(difluoromethoxy)-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]benzenesulfonamide
SMILESO=S(=O)(NC1CCC(N2CCC(c3ccccc3OCC(F)(F)F)CC2)CC1)c1cccc(OC(F)F)c1
InChIInChI=1S/C26H31F5N2O4S/c27-25(28)37-21-4-3-5-22(16-21)38(34,35)32-19-8-10-20(11-9-19)33-14-12-18(13-15-33)23-6-1-2-7-24(23)36-17-26(29,30)31/h1-7,16,18-20,25,32H,8-15,17H2
InChIKeyRVPGPLCUKORXKA-UHFFFAOYSA-N
MW562.60 g/mol
LogP5.70
Rot. Bonds9

About 3-(difluoromethoxy)-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]benzenesulfonamide

3-(difluoromethoxy)-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]benzenesulfonamide (PubChem CID 11857794) has the molecular formula C26H31F5N2O4S and a molecular weight of 562.60 g/mol. Its IUPAC name is 3-(difluoromethoxy)-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(difluoromethoxy)-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]benzenesulfonamide
PubChem CID11857794
Molecular FormulaC26H31F5N2O4S
Molecular Weight562.60 g/mol
Exact Mass562.19
IUPAC Name3-(difluoromethoxy)-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]benzenesulfonamide
SMILESO=S(=O)(NC1CCC(N2CCC(c3ccccc3OCC(F)(F)F)CC2)CC1)c1cccc(OC(F)F)c1
InChIInChI=1S/C26H31F5N2O4S/c27-25(28)37-21-4-3-5-22(16-21)38(34,35)32-19-8-10-20(11-9-19)33-14-12-18(13-15-33)23-6-1-2-7-24(23)36-17-26(29,30)31/h1-7,16,18-20,25,32H,8-15,17H2
InChIKeyRVPGPLCUKORXKA-UHFFFAOYSA-N
XLogP5.70
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.60
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]benzenesulfonamide?
The IUPAC name of 3-(difluoromethoxy)-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]benzenesulfonamide (CID 11857794) is 3-(difluoromethoxy)-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]benzenesulfonamide.
What is the SMILES notation for 3-(difluoromethoxy)-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]benzenesulfonamide?
The canonical SMILES for 3-(difluoromethoxy)-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]benzenesulfonamide is O=S(=O)(NC1CCC(N2CCC(c3ccccc3OCC(F)(F)F)CC2)CC1)c1cccc(OC(F)F)c1.
What is the InChIKey of 3-(difluoromethoxy)-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]benzenesulfonamide?
The InChIKey is RVPGPLCUKORXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F5N2O4S/c27-25(28)37-21-4-3-5-22(16-21)38(34,35)32-19-8-10-20(11-9-19)33-14-12-18(13-15-33)23-6-1-2-7-24(23)36-17-26(29,30)31/h1-7,16,18-20,25,32H,8-15,17H2.
What are the key properties of 3-(difluoromethoxy)-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]benzenesulfonamide?
3-(difluoromethoxy)-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]benzenesulfonamide has a molecular weight of 562.60 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]benzenesulfonamide is sourced from PubChem (CID 11857794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).