N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-N-phenylmethanesulfonamide

C26H29FN2O2S — CID 23108898

IUPACN-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-N-phenylmethanesulfonamide
SMILESCS(=O)(=O)N(Cc1ccccc1C1CCN(Cc2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C26H29FN2O2S/c1-32(30,31)29(25-8-3-2-4-9-25)20-23-7-5-6-10-26(23)22-15-17-28(18-16-22)19-21-11-13-24(27)14-12-21/h2-14,22H,15-20H2,1H3
InChIKeyYCKXSPYXXMAJJC-UHFFFAOYSA-N
MW452.60 g/mol
LogP5.17
Rot. Bonds7

About N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-N-phenylmethanesulfonamide

N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-N-phenylmethanesulfonamide (PubChem CID 23108898) has the molecular formula C26H29FN2O2S and a molecular weight of 452.60 g/mol. Its IUPAC name is N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-N-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-N-phenylmethanesulfonamide
PubChem CID23108898
Molecular FormulaC26H29FN2O2S
Molecular Weight452.60 g/mol
Exact Mass452.19
IUPAC NameN-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-N-phenylmethanesulfonamide
SMILESCS(=O)(=O)N(Cc1ccccc1C1CCN(Cc2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C26H29FN2O2S/c1-32(30,31)29(25-8-3-2-4-9-25)20-23-7-5-6-10-26(23)22-15-17-28(18-16-22)19-21-11-13-24(27)14-12-21/h2-14,22H,15-20H2,1H3
InChIKeyYCKXSPYXXMAJJC-UHFFFAOYSA-N
XLogP5.17
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-N-phenylmethanesulfonamide?
The IUPAC name of N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-N-phenylmethanesulfonamide (CID 23108898) is N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-N-phenylmethanesulfonamide.
What is the SMILES notation for N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-N-phenylmethanesulfonamide?
The canonical SMILES for N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-N-phenylmethanesulfonamide is CS(=O)(=O)N(Cc1ccccc1C1CCN(Cc2ccc(F)cc2)CC1)c1ccccc1.
What is the InChIKey of N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-N-phenylmethanesulfonamide?
The InChIKey is YCKXSPYXXMAJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O2S/c1-32(30,31)29(25-8-3-2-4-9-25)20-23-7-5-6-10-26(23)22-15-17-28(18-16-22)19-21-11-13-24(27)14-12-21/h2-14,22H,15-20H2,1H3.
What are the key properties of N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-N-phenylmethanesulfonamide?
N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-N-phenylmethanesulfonamide has a molecular weight of 452.60 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-N-phenylmethanesulfonamide is sourced from PubChem (CID 23108898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).