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

C24H32FN3O3S — CID 71612300

IUPACN-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
SMILESCC(=O)N1CCN(c2ccc(CN(CC(C)C)S(=O)(=O)Cc3ccccc3)c(F)c2)CC1
InChIInChI=1S/C24H32FN3O3S/c1-19(2)16-28(32(30,31)18-21-7-5-4-6-8-21)17-22-9-10-23(15-24(22)25)27-13-11-26(12-14-27)20(3)29/h4-10,15,19H,11-14,16-18H2,1-3H3
InChIKeyOADKKEQZDYTSRD-UHFFFAOYSA-N
MW461.60 g/mol
LogP3.48
Rot. Bonds8

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

N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide (PubChem CID 71612300) has the molecular formula C24H32FN3O3S and a molecular weight of 461.60 g/mol. Its IUPAC name is N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
PubChem CID71612300
Molecular FormulaC24H32FN3O3S
Molecular Weight461.60 g/mol
Exact Mass461.21
IUPAC NameN-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
SMILESCC(=O)N1CCN(c2ccc(CN(CC(C)C)S(=O)(=O)Cc3ccccc3)c(F)c2)CC1
InChIInChI=1S/C24H32FN3O3S/c1-19(2)16-28(32(30,31)18-21-7-5-4-6-8-21)17-22-9-10-23(15-24(22)25)27-13-11-26(12-14-27)20(3)29/h4-10,15,19H,11-14,16-18H2,1-3H3
InChIKeyOADKKEQZDYTSRD-UHFFFAOYSA-N
XLogP3.48
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 53.48
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-fluorophenyl]methyl]-N-cyclobutyl-1-(2,4-difluorophenyl)methanesulfonamide
CID 71612418
1-[4-(2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)piperazin-1-yl]ethanone
CID 162676853
2-[5-(4-acetylpiperazin-1-yl)-2-fluorophenyl]acetic acid
CID 142405531
1-[4-[4-(2-phenylethyl)-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 175267293
tert-butyl 4-[4-[[benzenesulfonyl(cyclobutyl)amino]methyl]-3-fluorophenyl]piperazine-1-carboxylate
CID 170905132
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-methylpropyl)methanesulfonamide
CID 113148483
N-[(2-fluorophenyl)methyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]acetamide
CID 113162185
4-[4-[[benzylsulfonyl(2-methylpropyl)amino]methyl]phenyl]-N,N-dimethylbenzamide
CID 71622669
1-[4-(3-fluoro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 21278913
N-(2-methylpropyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]acetamide
CID 113158861
(2R)-2-benzylsulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 1318184
N-benzyl-2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 108503569

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide?
The IUPAC name of N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide (CID 71612300) is N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide?
The canonical SMILES for N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide is CC(=O)N1CCN(c2ccc(CN(CC(C)C)S(=O)(=O)Cc3ccccc3)c(F)c2)CC1.
What is the InChIKey of N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide?
The InChIKey is OADKKEQZDYTSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O3S/c1-19(2)16-28(32(30,31)18-21-7-5-4-6-8-21)17-22-9-10-23(15-24(22)25)27-13-11-26(12-14-27)20(3)29/h4-10,15,19H,11-14,16-18H2,1-3H3.
What are the key properties of N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide?
N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide has a molecular weight of 461.60 g/mol, XLogP of 3.48, 8 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-(2-methylpropyl)-1-phenylmethanesulfonamide is sourced from PubChem (CID 71612300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).