N-[3-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]phenyl]ethanesulfonamide

C21H26F3N3O2S — CID 126465599

IUPACN-[3-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(N2CCC(NCc3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C21H26F3N3O2S/c1-2-30(28,29)26-19-4-3-5-20(14-19)27-12-10-18(11-13-27)25-15-16-6-8-17(9-7-16)21(22,23)24/h3-9,14,18,25-26H,2,10-13,15H2,1H3
InChIKeyGOMXEYCCRNLQOH-UHFFFAOYSA-N
MW441.52 g/mol
LogP4.23
Rot. Bonds7

About N-[3-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]phenyl]ethanesulfonamide

N-[3-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]phenyl]ethanesulfonamide (PubChem CID 126465599) has the molecular formula C21H26F3N3O2S and a molecular weight of 441.52 g/mol. Its IUPAC name is N-[3-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]phenyl]ethanesulfonamide
PubChem CID126465599
Molecular FormulaC21H26F3N3O2S
Molecular Weight441.52 g/mol
Exact Mass441.17
IUPAC NameN-[3-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(N2CCC(NCc3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C21H26F3N3O2S/c1-2-30(28,29)26-19-4-3-5-20(14-19)27-12-10-18(11-13-27)25-15-16-6-8-17(9-7-16)21(22,23)24/h3-9,14,18,25-26H,2,10-13,15H2,1H3
InChIKeyGOMXEYCCRNLQOH-UHFFFAOYSA-N
XLogP4.23
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[3-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]phenyl]ethanesulfonamide (CID 126465599) is N-[3-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[3-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cccc(N2CCC(NCc3ccc(C(F)(F)F)cc3)CC2)c1.
What is the InChIKey of N-[3-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]phenyl]ethanesulfonamide?
The InChIKey is GOMXEYCCRNLQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O2S/c1-2-30(28,29)26-19-4-3-5-20(14-19)27-12-10-18(11-13-27)25-15-16-6-8-17(9-7-16)21(22,23)24/h3-9,14,18,25-26H,2,10-13,15H2,1H3.
What are the key properties of N-[3-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]phenyl]ethanesulfonamide?
N-[3-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]phenyl]ethanesulfonamide has a molecular weight of 441.52 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 126465599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).