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

C24H29F2N3O3S — CID 71612420

IUPACN-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-1-(2-fluorophenyl)methanesulfonamide
SMILESCC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)Cc3ccccc3F)c(F)c2)CC1
InChIInChI=1S/C24H29F2N3O3S/c1-18(30)27-11-13-28(14-12-27)22-10-9-19(24(26)15-22)16-29(21-6-4-7-21)33(31,32)17-20-5-2-3-8-23(20)25/h2-3,5,8-10,15,21H,4,6-7,11-14,16-17H2,1H3
InChIKeyFMHQZFYDSHWJPI-UHFFFAOYSA-N
MW477.58 g/mol
LogP3.52
Rot. Bonds7

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

N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-1-(2-fluorophenyl)methanesulfonamide (PubChem CID 71612420) has the molecular formula C24H29F2N3O3S and a molecular weight of 477.58 g/mol. Its IUPAC name is N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-1-(2-fluorophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-1-(2-fluorophenyl)methanesulfonamide
PubChem CID71612420
Molecular FormulaC24H29F2N3O3S
Molecular Weight477.58 g/mol
Exact Mass477.19
IUPAC NameN-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-1-(2-fluorophenyl)methanesulfonamide
SMILESCC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)Cc3ccccc3F)c(F)c2)CC1
InChIInChI=1S/C24H29F2N3O3S/c1-18(30)27-11-13-28(14-12-27)22-10-9-19(24(26)15-22)16-29(21-6-4-7-21)33(31,32)17-20-5-2-3-8-23(20)25/h2-3,5,8-10,15,21H,4,6-7,11-14,16-17H2,1H3
InChIKeyFMHQZFYDSHWJPI-UHFFFAOYSA-N
XLogP3.52
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 53.52
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-[[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
N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-1-(3-chlorophenyl)-N-cyclobutylmethanesulfonamide
CID 71612419
N-[4-(4-Acetylpiperazin-1-yl)-2-fluorobenzyl]-N-cyclobutyl-C-phenyl-methanesulfonamide
CID 71612421

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-1-(2-fluorophenyl)methanesulfonamide?
The IUPAC name of N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-1-(2-fluorophenyl)methanesulfonamide (CID 71612420) is N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-1-(2-fluorophenyl)methanesulfonamide.
What is the SMILES notation for N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-1-(2-fluorophenyl)methanesulfonamide?
The canonical SMILES for N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-1-(2-fluorophenyl)methanesulfonamide is CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)Cc3ccccc3F)c(F)c2)CC1.
What is the InChIKey of N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-1-(2-fluorophenyl)methanesulfonamide?
The InChIKey is FMHQZFYDSHWJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N3O3S/c1-18(30)27-11-13-28(14-12-27)22-10-9-19(24(26)15-22)16-29(21-6-4-7-21)33(31,32)17-20-5-2-3-8-23(20)25/h2-3,5,8-10,15,21H,4,6-7,11-14,16-17H2,1H3.
What are the key properties of N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-1-(2-fluorophenyl)methanesulfonamide?
N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-1-(2-fluorophenyl)methanesulfonamide has a molecular weight of 477.58 g/mol, XLogP of 3.52, 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-(2-fluorophenyl)methanesulfonamide is sourced from PubChem (CID 71612420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).