N-[1-(2-acetyl-5-cyanophenyl)piperidin-4-yl]-4-fluorobenzenesulfonamide

C20H20FN3O3S — CID 133456016

IUPACN-[1-(2-acetyl-5-cyanophenyl)piperidin-4-yl]-4-fluorobenzenesulfonamide
SMILESCC(=O)c1ccc(C#N)cc1N1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H20FN3O3S/c1-14(25)19-7-2-15(13-22)12-20(19)24-10-8-17(9-11-24)23-28(26,27)18-5-3-16(21)4-6-18/h2-7,12,17,23H,8-11H2,1H3
InChIKeyJCROKSJUBFXXTQ-UHFFFAOYSA-N
MW401.46 g/mol
LogP2.85
Rot. Bonds5

About N-[1-(2-acetyl-5-cyanophenyl)piperidin-4-yl]-4-fluorobenzenesulfonamide

N-[1-(2-acetyl-5-cyanophenyl)piperidin-4-yl]-4-fluorobenzenesulfonamide (PubChem CID 133456016) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is N-[1-(2-acetyl-5-cyanophenyl)piperidin-4-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(2-acetyl-5-cyanophenyl)piperidin-4-yl]-4-fluorobenzenesulfonamide
PubChem CID133456016
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC NameN-[1-(2-acetyl-5-cyanophenyl)piperidin-4-yl]-4-fluorobenzenesulfonamide
SMILESCC(=O)c1ccc(C#N)cc1N1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H20FN3O3S/c1-14(25)19-7-2-15(13-22)12-20(19)24-10-8-17(9-11-24)23-28(26,27)18-5-3-16(21)4-6-18/h2-7,12,17,23H,8-11H2,1H3
InChIKeyJCROKSJUBFXXTQ-UHFFFAOYSA-N
XLogP2.85
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-acetylphenyl)-1-[(4-fluorophenyl)sulfonyl]-3-piperidinecarboxamide
CID 2964491
2-amino-N-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-4-(trifluoromethyl)benzamide
CID 122189192
2-{[(4-Fluorophenyl)sulfonyl]amino}phenyl 2-methylpiperidyl ketone
CID 2922176
5-{[2-(Cyclohex-1-EN-1-YL)ethyl]sulfamoyl}-N-(2,5-dimethylphenyl)-2-fluorobenzamide
CID 3492598
4-fluoro-N-[3-(1-methylpiperidine-4-carbonyl)phenyl]benzenesulfonamide
CID 23518821
4-fluoro-N-[2-(4-methylpiperidine-1-carbonyl)phenyl]benzenesulfonamide
CID 2349750
N-[2-(2,6-dimethylpiperidine-1-carbonyl)phenyl]-4-fluorobenzenesulfonamide
CID 4148811
N-(2,5-dimethylphenyl)-5-[(3,5-dimethylpiperidin-1-yl)sulfonyl]-2-fluorobenzamide
CID 4279792
N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-4-fluorobenzenesulfonamide
CID 4463087
N-[1-(2-acetyl-3-fluorophenyl)piperidin-4-yl]benzenesulfonamide
CID 45864845
1-(2-Fluorobenzenesulfonyl)-N-(1-methylpiperidin-4-YL)-2,3-dihydro-1H-indole-6-carboxamide
CID 53160550
N-(2-Cyanophenyl)-N-(2-(2-fluorophenyl)-2-oxoethyl)-4-methylbenzenesulfonamide
CID 51060017

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-acetyl-5-cyanophenyl)piperidin-4-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[1-(2-acetyl-5-cyanophenyl)piperidin-4-yl]-4-fluorobenzenesulfonamide (CID 133456016) is N-[1-(2-acetyl-5-cyanophenyl)piperidin-4-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[1-(2-acetyl-5-cyanophenyl)piperidin-4-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[1-(2-acetyl-5-cyanophenyl)piperidin-4-yl]-4-fluorobenzenesulfonamide is CC(=O)c1ccc(C#N)cc1N1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of N-[1-(2-acetyl-5-cyanophenyl)piperidin-4-yl]-4-fluorobenzenesulfonamide?
The InChIKey is JCROKSJUBFXXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c1-14(25)19-7-2-15(13-22)12-20(19)24-10-8-17(9-11-24)23-28(26,27)18-5-3-16(21)4-6-18/h2-7,12,17,23H,8-11H2,1H3.
What are the key properties of N-[1-(2-acetyl-5-cyanophenyl)piperidin-4-yl]-4-fluorobenzenesulfonamide?
N-[1-(2-acetyl-5-cyanophenyl)piperidin-4-yl]-4-fluorobenzenesulfonamide has a molecular weight of 401.46 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-acetyl-5-cyanophenyl)piperidin-4-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 133456016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).