N-[4-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]phenyl]methanesulfonamide

C21H27FN2O3S — CID 19099908

IUPACN-[4-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C(O)C2CCN(CCc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C21H27FN2O3S/c1-28(26,27)23-20-8-4-17(5-9-20)21(25)18-11-14-24(15-12-18)13-10-16-2-6-19(22)7-3-16/h2-9,18,21,23,25H,10-15H2,1H3
InChIKeyKWAKOECWGHUJQN-UHFFFAOYSA-N
MW406.52 g/mol
LogP3.19
Rot. Bonds7

About N-[4-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]phenyl]methanesulfonamide

N-[4-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]phenyl]methanesulfonamide (PubChem CID 19099908) has the molecular formula C21H27FN2O3S and a molecular weight of 406.52 g/mol. Its IUPAC name is N-[4-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]phenyl]methanesulfonamide
PubChem CID19099908
Molecular FormulaC21H27FN2O3S
Molecular Weight406.52 g/mol
Exact Mass406.17
IUPAC NameN-[4-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C(O)C2CCN(CCc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C21H27FN2O3S/c1-28(26,27)23-20-8-4-17(5-9-20)21(25)18-11-14-24(15-12-18)13-10-16-2-6-19(22)7-3-16/h2-9,18,21,23,25H,10-15H2,1H3
InChIKeyKWAKOECWGHUJQN-UHFFFAOYSA-N
XLogP3.19
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]phenyl]methanesulfonamide (CID 19099908) is N-[4-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(C(O)C2CCN(CCc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of N-[4-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]phenyl]methanesulfonamide?
The InChIKey is KWAKOECWGHUJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O3S/c1-28(26,27)23-20-8-4-17(5-9-20)21(25)18-11-14-24(15-12-18)13-10-16-2-6-19(22)7-3-16/h2-9,18,21,23,25H,10-15H2,1H3.
What are the key properties of N-[4-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]phenyl]methanesulfonamide?
N-[4-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]phenyl]methanesulfonamide has a molecular weight of 406.52 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 19099908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).