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

C20H26FN3O2S — CID 118755314

IUPACN-[3-[4-[(3-fluorophenyl)methylamino]piperidin-1-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(N2CCC(NCc3cccc(F)c3)CC2)c1
InChIInChI=1S/C20H26FN3O2S/c1-2-27(25,26)23-19-7-4-8-20(14-19)24-11-9-18(10-12-24)22-15-16-5-3-6-17(21)13-16/h3-8,13-14,18,22-23H,2,9-12,15H2,1H3
InChIKeyXHOOREAOJIRXKB-UHFFFAOYSA-N
MW391.51 g/mol
LogP3.35
Rot. Bonds7

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

N-[3-[4-[(3-fluorophenyl)methylamino]piperidin-1-yl]phenyl]ethanesulfonamide (PubChem CID 118755314) has the molecular formula C20H26FN3O2S and a molecular weight of 391.51 g/mol. Its IUPAC name is N-[3-[4-[(3-fluorophenyl)methylamino]piperidin-1-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[(3-fluorophenyl)methylamino]piperidin-1-yl]phenyl]ethanesulfonamide
PubChem CID118755314
Molecular FormulaC20H26FN3O2S
Molecular Weight391.51 g/mol
Exact Mass391.17
IUPAC NameN-[3-[4-[(3-fluorophenyl)methylamino]piperidin-1-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(N2CCC(NCc3cccc(F)c3)CC2)c1
InChIInChI=1S/C20H26FN3O2S/c1-2-27(25,26)23-19-7-4-8-20(14-19)24-11-9-18(10-12-24)22-15-16-5-3-6-17(21)13-16/h3-8,13-14,18,22-23H,2,9-12,15H2,1H3
InChIKeyXHOOREAOJIRXKB-UHFFFAOYSA-N
XLogP3.35
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(3-fluorophenyl)methylamino]piperidin-1-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[3-[4-[(3-fluorophenyl)methylamino]piperidin-1-yl]phenyl]ethanesulfonamide (CID 118755314) is N-[3-[4-[(3-fluorophenyl)methylamino]piperidin-1-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-[4-[(3-fluorophenyl)methylamino]piperidin-1-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[3-[4-[(3-fluorophenyl)methylamino]piperidin-1-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cccc(N2CCC(NCc3cccc(F)c3)CC2)c1.
What is the InChIKey of N-[3-[4-[(3-fluorophenyl)methylamino]piperidin-1-yl]phenyl]ethanesulfonamide?
The InChIKey is XHOOREAOJIRXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O2S/c1-2-27(25,26)23-19-7-4-8-20(14-19)24-11-9-18(10-12-24)22-15-16-5-3-6-17(21)13-16/h3-8,13-14,18,22-23H,2,9-12,15H2,1H3.
What are the key properties of N-[3-[4-[(3-fluorophenyl)methylamino]piperidin-1-yl]phenyl]ethanesulfonamide?
N-[3-[4-[(3-fluorophenyl)methylamino]piperidin-1-yl]phenyl]ethanesulfonamide has a molecular weight of 391.51 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(3-fluorophenyl)methylamino]piperidin-1-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 118755314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).