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

C24H30FN3O3S — CID 71612421

IUPACN-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-1-phenylmethanesulfonamide
SMILESCC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)Cc3ccccc3)c(F)c2)CC1
InChIInChI=1S/C24H30FN3O3S/c1-19(29)26-12-14-27(15-13-26)23-11-10-21(24(25)16-23)17-28(22-8-5-9-22)32(30,31)18-20-6-3-2-4-7-20/h2-4,6-7,10-11,16,22H,5,8-9,12-15,17-18H2,1H3
InChIKeyQAYRWRFXAQOEJM-UHFFFAOYSA-N
MW459.59 g/mol
LogP3.38
Rot. Bonds7

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

N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-1-phenylmethanesulfonamide (PubChem CID 71612421) has the molecular formula C24H30FN3O3S and a molecular weight of 459.59 g/mol. Its IUPAC name is N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-1-phenylmethanesulfonamide
PubChem CID71612421
Molecular FormulaC24H30FN3O3S
Molecular Weight459.59 g/mol
Exact Mass459.20
IUPAC NameN-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-1-phenylmethanesulfonamide
SMILESCC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)Cc3ccccc3)c(F)c2)CC1
InChIInChI=1S/C24H30FN3O3S/c1-19(29)26-12-14-27(15-13-26)23-11-10-21(24(25)16-23)17-28(22-8-5-9-22)32(30,31)18-20-6-3-2-4-7-20/h2-4,6-7,10-11,16,22H,5,8-9,12-15,17-18H2,1H3
InChIKeyQAYRWRFXAQOEJM-UHFFFAOYSA-N
XLogP3.38
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.38
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)-2-Fluorobenzyl]-N-Cyclobutylbenzenesulfonamide
CID 86346644
N-[4-(4-Acetylpiperazin-1-Yl)benzyl]-N-(2-Methylpropyl)-1-Phenylmethanesulfonamide
CID 86346645
Gne-3500
CID 122379290
1-(Benzylsulfonyl)-4-phenylpiperazine
CID 871639
N-[2-(4-benzyl-1-piperazinyl)-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide
CID 989253
N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]-N-(4-methylphenyl)methanesulfonamide
CID 1000778
N-[2-(4-Benzyl-piperazin-1-yl)-2-oxo-ethyl]-N-(4-isopropyl-phenyl)-methanesulfonamide
CID 1135728
N,N-Diethyl-2-[(3-fluoro-benzenesulfonyl)-p-tolyl-amino]-acetamide
CID 44580809
N,N-Diethyl-2-[(toluene-2-sulfonyl)-p-tolyl-amino]-acetamide
CID 44581169
N,N-Diethyl-2-[(toluene-3-sulfonyl)-p-tolyl-amino]-acetamide
CID 44581172
N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-4-tert-butyl-N-cyclobutylbenzenesulfonamide
CID 71612299
N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-1-(2-chlorophenyl)-N-cyclobutylmethanesulfonamide
CID 71612302

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-1-phenylmethanesulfonamide?
The IUPAC name of N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-1-phenylmethanesulfonamide (CID 71612421) is N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-1-phenylmethanesulfonamide?
The canonical SMILES for N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-1-phenylmethanesulfonamide is CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)Cc3ccccc3)c(F)c2)CC1.
What is the InChIKey of N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-1-phenylmethanesulfonamide?
The InChIKey is QAYRWRFXAQOEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O3S/c1-19(29)26-12-14-27(15-13-26)23-11-10-21(24(25)16-23)17-28(22-8-5-9-22)32(30,31)18-20-6-3-2-4-7-20/h2-4,6-7,10-11,16,22H,5,8-9,12-15,17-18H2,1H3.
What are the key properties of N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-1-phenylmethanesulfonamide?
N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-1-phenylmethanesulfonamide has a molecular weight of 459.59 g/mol, XLogP of 3.38, 7 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-cyclobutyl-1-phenylmethanesulfonamide is sourced from PubChem (CID 71612421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).