4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide

C23H30FN3O3S — CID 2951369

IUPAC4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C23H30FN3O3S/c1-18(2)17-25-31(29,30)22-10-3-19(4-11-22)5-12-23(28)27-15-13-26(14-16-27)21-8-6-20(24)7-9-21/h3-4,6-11,18,25H,5,12-17H2,1-2H3
InChIKeyBAJSSZLDRIUDAR-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.04
Rot. Bonds8

About 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide

4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 2951369) has the molecular formula C23H30FN3O3S and a molecular weight of 447.58 g/mol. Its IUPAC name is 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide
PubChem CID2951369
Molecular FormulaC23H30FN3O3S
Molecular Weight447.58 g/mol
Exact Mass447.20
IUPAC Name4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C23H30FN3O3S/c1-18(2)17-25-31(29,30)22-10-3-19(4-11-22)5-12-23(28)27-15-13-26(14-16-27)21-8-6-20(24)7-9-21/h3-4,6-11,18,25H,5,12-17H2,1-2H3
InChIKeyBAJSSZLDRIUDAR-UHFFFAOYSA-N
XLogP3.04
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-fluoro-2-{2-[(2S,6R)-6-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
CID 117852958
(S)-N-(3-fluoro-2-(2-(1-(phenylsulfonyl)piperazin-2-yl)ethyl)phenyl)-3,3-bis(4-fluorophenyl)propanamide
CID 117853206
N-[4-(4-Acetylpiperazin-1-Yl)-2-Fluorobenzyl]-N-Cyclobutylbenzenesulfonamide
CID 86346644
N-(3-fluoro-2-{2-[(2S,5R)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
CID 117852957
N-(3-fluoro-2-{2-[(2S,6S)-6-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
CID 121377773
N-(3-fluoro-2-{2-[(2S,5S)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
CID 121377777
N-Benzyl-N-butyl-4-(N-phenylsulfamoyl)benzamide
CID 137796294
N-{5-[(dimethylamino)sulfonyl]-2-methylphenyl}-3-phenylpropanamide
CID 2812928
1-{3-Fluoro-4-[4-(toluene-4-sulfonyl)-piperazin-1-yl]-phenyl}-butan-1-one
CID 619281
N,4-dimethyl-N-[4-(piperidine-1-carbonyl)phenyl]benzenesulfonamide
CID 1041096
Phenylalanine derived inhibitor, 8
CID 23647696
4-(3,4-Dihydroquinolin-1(2h)-Ylcarbonyl)benzenesulfonamide
CID 91827503

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide (CID 2951369) is 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide is CC(C)CNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is BAJSSZLDRIUDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O3S/c1-18(2)17-25-31(29,30)22-10-3-19(4-11-22)5-12-23(28)27-15-13-26(14-16-27)21-8-6-20(24)7-9-21/h3-4,6-11,18,25H,5,12-17H2,1-2H3.
What are the key properties of 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide?
4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 447.58 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 2951369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).