N-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-tert-butylbenzenesulfonamide

C25H32FN3O4S — CID 24552345

IUPACN-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-tert-butylbenzenesulfonamide
SMILESCC(=O)c1ccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)c(F)c1
InChIInChI=1S/C25H32FN3O4S/c1-18(30)19-5-10-23(22(26)17-19)28-13-15-29(16-14-28)24(31)11-12-27-34(32,33)21-8-6-20(7-9-21)25(2,3)4/h5-10,17,27H,11-16H2,1-4H3
InChIKeyJOEZNOBTRPHGKJ-UHFFFAOYSA-N
MW489.61 g/mol
LogP3.34
Rot. Bonds7

About N-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-tert-butylbenzenesulfonamide

N-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-tert-butylbenzenesulfonamide (PubChem CID 24552345) has the molecular formula C25H32FN3O4S and a molecular weight of 489.61 g/mol. Its IUPAC name is N-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-tert-butylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-tert-butylbenzenesulfonamide
PubChem CID24552345
Molecular FormulaC25H32FN3O4S
Molecular Weight489.61 g/mol
Exact Mass489.21
IUPAC NameN-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-tert-butylbenzenesulfonamide
SMILESCC(=O)c1ccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)c(F)c1
InChIInChI=1S/C25H32FN3O4S/c1-18(30)19-5-10-23(22(26)17-19)28-13-15-29(16-14-28)24(31)11-12-27-34(32,33)21-8-6-20(7-9-21)25(2,3)4/h5-10,17,27H,11-16H2,1-4H3
InChIKeyJOEZNOBTRPHGKJ-UHFFFAOYSA-N
XLogP3.34
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-tert-butyl-N-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]benzenesulfonamide
CID 55588604
4-acetyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 31688731
N-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2,4-difluorobenzamide
CID 26959613
4-tert-butyl-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 134015012
N-[3-[4-(benzenesulfonyl)piperidin-1-yl]-3-oxopropyl]-4-tert-butylbenzenesulfonamide
CID 90589242
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-anilinoethanone;dihydrochloride
CID 119836972
4-acetyl-N-[3-[4-(2-hydroxybenzoyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 55850851
3-acetyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 78774480
3-[4-(4-acetyl-2-fluorophenyl)piperazine-1-carbonyl]-4-(2,2-dimethylpropoxy)-N-methylbenzenesulfonamide
CID 69037529
4-acetyl-N-[3-(4-methoxypiperidin-1-yl)-3-oxopropyl]benzenesulfonamide
CID 55480449
(2R)-1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-aminopropan-1-one;dihydrochloride
CID 119836978
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(2-methoxyethylamino)ethanone;dihydrochloride
CID 119837006

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-tert-butylbenzenesulfonamide?
The IUPAC name of N-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-tert-butylbenzenesulfonamide (CID 24552345) is N-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-tert-butylbenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-tert-butylbenzenesulfonamide?
The canonical SMILES for N-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-tert-butylbenzenesulfonamide is CC(=O)c1ccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)c(F)c1.
What is the InChIKey of N-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-tert-butylbenzenesulfonamide?
The InChIKey is JOEZNOBTRPHGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O4S/c1-18(30)19-5-10-23(22(26)17-19)28-13-15-29(16-14-28)24(31)11-12-27-34(32,33)21-8-6-20(7-9-21)25(2,3)4/h5-10,17,27H,11-16H2,1-4H3.
What are the key properties of N-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-tert-butylbenzenesulfonamide?
N-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-tert-butylbenzenesulfonamide has a molecular weight of 489.61 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-tert-butylbenzenesulfonamide is sourced from PubChem (CID 24552345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).