4-fluoro-N-methyl-N-[1-[2-(2-phenylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide

C26H29FN2O3S — CID 127042184

IUPAC4-fluoro-N-methyl-N-[1-[2-(2-phenylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide
SMILESCN(C1CCN(CCOc2ccccc2-c2ccccc2)CC1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H29FN2O3S/c1-28(33(30,31)24-13-11-22(27)12-14-24)23-15-17-29(18-16-23)19-20-32-26-10-6-5-9-25(26)21-7-3-2-4-8-21/h2-14,23H,15-20H2,1H3
InChIKeyPGTJGPUZZYVGHY-UHFFFAOYSA-N
MW468.59 g/mol
LogP4.66
Rot. Bonds8

About 4-fluoro-N-methyl-N-[1-[2-(2-phenylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide

4-fluoro-N-methyl-N-[1-[2-(2-phenylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide (PubChem CID 127042184) has the molecular formula C26H29FN2O3S and a molecular weight of 468.59 g/mol. Its IUPAC name is 4-fluoro-N-methyl-N-[1-[2-(2-phenylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-methyl-N-[1-[2-(2-phenylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide
PubChem CID127042184
Molecular FormulaC26H29FN2O3S
Molecular Weight468.59 g/mol
Exact Mass468.19
IUPAC Name4-fluoro-N-methyl-N-[1-[2-(2-phenylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide
SMILESCN(C1CCN(CCOc2ccccc2-c2ccccc2)CC1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H29FN2O3S/c1-28(33(30,31)24-13-11-22(27)12-14-24)23-15-17-29(18-16-23)19-20-32-26-10-6-5-9-25(26)21-7-3-2-4-8-21/h2-14,23H,15-20H2,1H3
InChIKeyPGTJGPUZZYVGHY-UHFFFAOYSA-N
XLogP4.66
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-methyl-N-[1-[2-(2-phenylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-methyl-N-[1-[2-(2-phenylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide (CID 127042184) is 4-fluoro-N-methyl-N-[1-[2-(2-phenylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-methyl-N-[1-[2-(2-phenylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-methyl-N-[1-[2-(2-phenylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide is CN(C1CCN(CCOc2ccccc2-c2ccccc2)CC1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-methyl-N-[1-[2-(2-phenylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide?
The InChIKey is PGTJGPUZZYVGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O3S/c1-28(33(30,31)24-13-11-22(27)12-14-24)23-15-17-29(18-16-23)19-20-32-26-10-6-5-9-25(26)21-7-3-2-4-8-21/h2-14,23H,15-20H2,1H3.
What are the key properties of 4-fluoro-N-methyl-N-[1-[2-(2-phenylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide?
4-fluoro-N-methyl-N-[1-[2-(2-phenylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide has a molecular weight of 468.59 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-methyl-N-[1-[2-(2-phenylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 127042184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).