N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutylbenzenesulfonamide

C23H28FN3O3S — CID 86346644

IUPACN-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutylbenzenesulfonamide
SMILESCC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)c3ccccc3)c(F)c2)CC1
InChIInChI=1S/C23H28FN3O3S/c1-18(28)25-12-14-26(15-13-25)21-11-10-19(23(24)16-21)17-27(20-6-5-7-20)31(29,30)22-8-3-2-4-9-22/h2-4,8-11,16,20H,5-7,12-15,17H2,1H3
InChIKeyPIGCNHMXDYACOO-UHFFFAOYSA-N
MW445.56 g/mol
LogP3.24
Rot. Bonds6

About N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutylbenzenesulfonamide

N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutylbenzenesulfonamide (PubChem CID 86346644) has the molecular formula C23H28FN3O3S and a molecular weight of 445.56 g/mol. Its IUPAC name is N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutylbenzenesulfonamide
PubChem CID86346644
Molecular FormulaC23H28FN3O3S
Molecular Weight445.56 g/mol
Exact Mass445.18
IUPAC NameN-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutylbenzenesulfonamide
SMILESCC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)c3ccccc3)c(F)c2)CC1
InChIInChI=1S/C23H28FN3O3S/c1-18(28)25-12-14-26(15-13-25)21-11-10-19(23(24)16-21)17-27(20-6-5-7-20)31(29,30)22-8-3-2-4-9-22/h2-4,8-11,16,20H,5-7,12-15,17H2,1H3
InChIKeyPIGCNHMXDYACOO-UHFFFAOYSA-N
XLogP3.24
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-Acetylpiperazin-1-Yl)benzyl]-N-(2-Methylpropyl)-1-Phenylmethanesulfonamide
CID 86346645
Gne-3500
CID 122379290
2-methyl-N-[4-(4-methylpiperazino)benzyl]benzenesulfonamide
CID 2738590
N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-N-(4-methylphenyl)benzenesulfonamide
CID 999998
2-(4-ethylanilino)-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 164621917
N-[2-(4-benzyl-1-piperazinyl)-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide
CID 989253
N-[2-(4-Benzyl-piperazin-1-yl)-2-oxo-ethyl]-N-(4-isopropyl-phenyl)-methanesulfonamide
CID 1135728
N-(2,4-difluorophenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
CID 2112121
N-[4-(4-methylpiperazino)benzyl]benzenesulfonamide
CID 2738589
5-fluoro-2-methyl-N-[4-(4-methylpiperazino)benzyl]benzenesulfonamide
CID 2738594
N-{4-[(6-fluoro-2-methyl-3,4-dihydro-1(2H)-quinolinyl)sulfonyl]phenyl}acetamide
CID 2931012
1-[(4-Fluoro-3-methylphenyl)sulfonyl]-4-(2-methylphenyl)piperazine
CID 1259136

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutylbenzenesulfonamide?
The IUPAC name of N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutylbenzenesulfonamide (CID 86346644) is N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutylbenzenesulfonamide.
What is the SMILES notation for N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutylbenzenesulfonamide?
The canonical SMILES for N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutylbenzenesulfonamide is CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)c3ccccc3)c(F)c2)CC1.
What is the InChIKey of N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutylbenzenesulfonamide?
The InChIKey is PIGCNHMXDYACOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O3S/c1-18(28)25-12-14-26(15-13-25)21-11-10-19(23(24)16-21)17-27(20-6-5-7-20)31(29,30)22-8-3-2-4-9-22/h2-4,8-11,16,20H,5-7,12-15,17H2,1H3.
What are the key properties of N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutylbenzenesulfonamide?
N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutylbenzenesulfonamide has a molecular weight of 445.56 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutylbenzenesulfonamide is sourced from PubChem (CID 86346644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).