2-[1-[2-(N-(3-fluorophenyl)anilino)ethyl]piperidin-4-yl]-N-(4-methylsulfonylphenyl)acetamide

C28H32FN3O3S — CID 42646222

IUPAC2-[1-[2-(N-(3-fluorophenyl)anilino)ethyl]piperidin-4-yl]-N-(4-methylsulfonylphenyl)acetamide
SMILESCS(=O)(=O)c1ccc(NC(=O)CC2CCN(CCN(c3ccccc3)c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C28H32FN3O3S/c1-36(34,35)27-12-10-24(11-13-27)30-28(33)20-22-14-16-31(17-15-22)18-19-32(25-7-3-2-4-8-25)26-9-5-6-23(29)21-26/h2-13,21-22H,14-20H2,1H3,(H,30,33)
InChIKeyIEXBSIQNBROAIX-UHFFFAOYSA-N
MW509.65 g/mol
LogP5.11
Rot. Bonds9

About 2-[1-[2-(N-(3-fluorophenyl)anilino)ethyl]piperidin-4-yl]-N-(4-methylsulfonylphenyl)acetamide

2-[1-[2-(N-(3-fluorophenyl)anilino)ethyl]piperidin-4-yl]-N-(4-methylsulfonylphenyl)acetamide (PubChem CID 42646222) has the molecular formula C28H32FN3O3S and a molecular weight of 509.65 g/mol. Its IUPAC name is 2-[1-[2-(N-(3-fluorophenyl)anilino)ethyl]piperidin-4-yl]-N-(4-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[1-[2-(N-(3-fluorophenyl)anilino)ethyl]piperidin-4-yl]-N-(4-methylsulfonylphenyl)acetamide
PubChem CID42646222
Molecular FormulaC28H32FN3O3S
Molecular Weight509.65 g/mol
Exact Mass509.21
IUPAC Name2-[1-[2-(N-(3-fluorophenyl)anilino)ethyl]piperidin-4-yl]-N-(4-methylsulfonylphenyl)acetamide
SMILESCS(=O)(=O)c1ccc(NC(=O)CC2CCN(CCN(c3ccccc3)c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C28H32FN3O3S/c1-36(34,35)27-12-10-24(11-13-27)30-28(33)20-22-14-16-31(17-15-22)18-19-32(25-7-3-2-4-8-25)26-9-5-6-23(29)21-26/h2-13,21-22H,14-20H2,1H3,(H,30,33)
InChIKeyIEXBSIQNBROAIX-UHFFFAOYSA-N
XLogP5.11
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-{4-[4-(4-Fluoro-phenyl)-piperazine-1-sulfonyl]-phenyl}-propionamide
CID 1091555
1-(4-fluorophenyl)sulfonyl-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide
CID 1209552
1-[(4-fluorophenyl)sulfonyl]-N-[3-(methylthio)phenyl]-3-piperidinecarboxamide
CID 2983047
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(4-fluorophenyl)sulfonylpropanamide
CID 16306782
3-(benzenesulfonyl)-N-[4-(4-benzylpiperazin-1-yl)phenyl]propanamide
CID 16349718
(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(4-methylsulfonylphenyl)piperidin-2-one
CID 90654719
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(2-fluorophenyl)sulfonylpropanamide
CID 16349596
N-[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 2902107
N-(4-{[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl}phenyl)acetamide
CID 1158574
Acetamide, N-(4-((3-(4-(phenylmethyl)-1-piperazinyl)propyl)sulfonyl)phenyl)-, monohydrochloride
CID 3087552
N-{4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl}cyclohexanecarboxamide
CID 1226670
N-(4-{[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl}phenyl)acetamide
CID 2852480

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(N-(3-fluorophenyl)anilino)ethyl]piperidin-4-yl]-N-(4-methylsulfonylphenyl)acetamide?
The IUPAC name of 2-[1-[2-(N-(3-fluorophenyl)anilino)ethyl]piperidin-4-yl]-N-(4-methylsulfonylphenyl)acetamide (CID 42646222) is 2-[1-[2-(N-(3-fluorophenyl)anilino)ethyl]piperidin-4-yl]-N-(4-methylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[1-[2-(N-(3-fluorophenyl)anilino)ethyl]piperidin-4-yl]-N-(4-methylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[1-[2-(N-(3-fluorophenyl)anilino)ethyl]piperidin-4-yl]-N-(4-methylsulfonylphenyl)acetamide is CS(=O)(=O)c1ccc(NC(=O)CC2CCN(CCN(c3ccccc3)c3cccc(F)c3)CC2)cc1.
What is the InChIKey of 2-[1-[2-(N-(3-fluorophenyl)anilino)ethyl]piperidin-4-yl]-N-(4-methylsulfonylphenyl)acetamide?
The InChIKey is IEXBSIQNBROAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O3S/c1-36(34,35)27-12-10-24(11-13-27)30-28(33)20-22-14-16-31(17-15-22)18-19-32(25-7-3-2-4-8-25)26-9-5-6-23(29)21-26/h2-13,21-22H,14-20H2,1H3,(H,30,33).
What are the key properties of 2-[1-[2-(N-(3-fluorophenyl)anilino)ethyl]piperidin-4-yl]-N-(4-methylsulfonylphenyl)acetamide?
2-[1-[2-(N-(3-fluorophenyl)anilino)ethyl]piperidin-4-yl]-N-(4-methylsulfonylphenyl)acetamide has a molecular weight of 509.65 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(N-(3-fluorophenyl)anilino)ethyl]piperidin-4-yl]-N-(4-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 42646222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).