N-[3-[4-[2-(2-fluorophenyl)ethylamino]piperidin-1-yl]phenyl]ethanesulfonamide

C21H28FN3O2S — CID 118756828

IUPACN-[3-[4-[2-(2-fluorophenyl)ethylamino]piperidin-1-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(N2CCC(NCCc3ccccc3F)CC2)c1
InChIInChI=1S/C21H28FN3O2S/c1-2-28(26,27)24-19-7-5-8-20(16-19)25-14-11-18(12-15-25)23-13-10-17-6-3-4-9-21(17)22/h3-9,16,18,23-24H,2,10-15H2,1H3
InChIKeySTTMOGZNOCVBTI-UHFFFAOYSA-N
MW405.54 g/mol
LogP3.39
Rot. Bonds8

About N-[3-[4-[2-(2-fluorophenyl)ethylamino]piperidin-1-yl]phenyl]ethanesulfonamide

N-[3-[4-[2-(2-fluorophenyl)ethylamino]piperidin-1-yl]phenyl]ethanesulfonamide (PubChem CID 118756828) has the molecular formula C21H28FN3O2S and a molecular weight of 405.54 g/mol. Its IUPAC name is N-[3-[4-[2-(2-fluorophenyl)ethylamino]piperidin-1-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[2-(2-fluorophenyl)ethylamino]piperidin-1-yl]phenyl]ethanesulfonamide
PubChem CID118756828
Molecular FormulaC21H28FN3O2S
Molecular Weight405.54 g/mol
Exact Mass405.19
IUPAC NameN-[3-[4-[2-(2-fluorophenyl)ethylamino]piperidin-1-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(N2CCC(NCCc3ccccc3F)CC2)c1
InChIInChI=1S/C21H28FN3O2S/c1-2-28(26,27)24-19-7-5-8-20(16-19)25-14-11-18(12-15-25)23-13-10-17-6-3-4-9-21(17)22/h3-9,16,18,23-24H,2,10-15H2,1H3
InChIKeySTTMOGZNOCVBTI-UHFFFAOYSA-N
XLogP3.39
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[2-(2-fluorophenyl)ethylamino]piperidin-1-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[3-[4-[2-(2-fluorophenyl)ethylamino]piperidin-1-yl]phenyl]ethanesulfonamide (CID 118756828) is N-[3-[4-[2-(2-fluorophenyl)ethylamino]piperidin-1-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-[4-[2-(2-fluorophenyl)ethylamino]piperidin-1-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[3-[4-[2-(2-fluorophenyl)ethylamino]piperidin-1-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cccc(N2CCC(NCCc3ccccc3F)CC2)c1.
What is the InChIKey of N-[3-[4-[2-(2-fluorophenyl)ethylamino]piperidin-1-yl]phenyl]ethanesulfonamide?
The InChIKey is STTMOGZNOCVBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O2S/c1-2-28(26,27)24-19-7-5-8-20(16-19)25-14-11-18(12-15-25)23-13-10-17-6-3-4-9-21(17)22/h3-9,16,18,23-24H,2,10-15H2,1H3.
What are the key properties of N-[3-[4-[2-(2-fluorophenyl)ethylamino]piperidin-1-yl]phenyl]ethanesulfonamide?
N-[3-[4-[2-(2-fluorophenyl)ethylamino]piperidin-1-yl]phenyl]ethanesulfonamide has a molecular weight of 405.54 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[2-(2-fluorophenyl)ethylamino]piperidin-1-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 118756828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).