N-benzyl-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide

C28H32FN3O3S — CID 25226621

IUPACN-benzyl-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide
SMILESCS(=O)(=O)c1ccc(N(CCN2CCC(C(=O)NCc3ccccc3)CC2)c2cccc(F)c2)cc1
InChIInChI=1S/C28H32FN3O3S/c1-36(34,35)27-12-10-25(11-13-27)32(26-9-5-8-24(29)20-26)19-18-31-16-14-23(15-17-31)28(33)30-21-22-6-3-2-4-7-22/h2-13,20,23H,14-19,21H2,1H3,(H,30,33)
InChIKeyWLGPQOHKWZGVHT-UHFFFAOYSA-N
MW509.65 g/mol
LogP4.40
Rot. Bonds9

About N-benzyl-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide

N-benzyl-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide (PubChem CID 25226621) has the molecular formula C28H32FN3O3S and a molecular weight of 509.65 g/mol. Its IUPAC name is N-benzyl-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide
PubChem CID25226621
Molecular FormulaC28H32FN3O3S
Molecular Weight509.65 g/mol
Exact Mass509.21
IUPAC NameN-benzyl-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide
SMILESCS(=O)(=O)c1ccc(N(CCN2CCC(C(=O)NCc3ccccc3)CC2)c2cccc(F)c2)cc1
InChIInChI=1S/C28H32FN3O3S/c1-36(34,35)27-12-10-25(11-13-27)32(26-9-5-8-24(29)20-26)19-18-31-16-14-23(15-17-31)28(33)30-21-22-6-3-2-4-7-22/h2-13,20,23H,14-19,21H2,1H3,(H,30,33)
InChIKeyWLGPQOHKWZGVHT-UHFFFAOYSA-N
XLogP4.40
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,4-difluorophenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
CID 2112121
ER 3826
CID 6439385
4-fluoro-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]benzenesulfonamide
CID 10128550
N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]benzenesulfonamide
CID 10217822
N-[4-[benzyl-(2-fluorophenyl)sulfamoyl]phenyl]acetamide
CID 992712
4-{3-[4-(4-fluorophenyl)-1-piperazinyl]-3-oxopropyl}-N-isobutylbenzenesulfonamide
CID 2951369
N-[4-[[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenyl]acetamide
CID 4857708
3,4-difluoro-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]benzenesulfonamide
CID 9984718
N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-[4-(4-fluorophenyl)piperazin-1-yl]butanamide
CID 13656407
N-[(6aR,10aR,11S)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-[4-(4-fluorophenyl)piperazin-1-yl]butanamide
CID 13656409
N-[(6aR,10aS,11S)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-[4-(4-fluorophenyl)piperazin-1-yl]butanamide
CID 13656411
N-[(6aR,10aS,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-[4-(4-fluorophenyl)piperazin-1-yl]butanamide
CID 13656412

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide?
The IUPAC name of N-benzyl-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide (CID 25226621) is N-benzyl-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide?
The canonical SMILES for N-benzyl-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide is CS(=O)(=O)c1ccc(N(CCN2CCC(C(=O)NCc3ccccc3)CC2)c2cccc(F)c2)cc1.
What is the InChIKey of N-benzyl-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide?
The InChIKey is WLGPQOHKWZGVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O3S/c1-36(34,35)27-12-10-25(11-13-27)32(26-9-5-8-24(29)20-26)19-18-31-16-14-23(15-17-31)28(33)30-21-22-6-3-2-4-7-22/h2-13,20,23H,14-19,21H2,1H3,(H,30,33).
What are the key properties of N-benzyl-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide?
N-benzyl-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide has a molecular weight of 509.65 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 25226621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).