N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-1-(3-chlorophenyl)-N-cyclobutylmethanesulfonamide

C24H29ClFN3O3S — CID 71612419

IUPACN-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-1-(3-chlorophenyl)-N-cyclobutylmethanesulfonamide
SMILESCC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)Cc3cccc(Cl)c3)c(F)c2)CC1
InChIInChI=1S/C24H29ClFN3O3S/c1-18(30)27-10-12-28(13-11-27)23-9-8-20(24(26)15-23)16-29(22-6-3-7-22)33(31,32)17-19-4-2-5-21(25)14-19/h2,4-5,8-9,14-15,22H,3,6-7,10-13,16-17H2,1H3
InChIKeyLDFTZULJJPURSR-UHFFFAOYSA-N
MW494.03 g/mol
LogP4.03
Rot. Bonds7

About N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-1-(3-chlorophenyl)-N-cyclobutylmethanesulfonamide

N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-1-(3-chlorophenyl)-N-cyclobutylmethanesulfonamide (PubChem CID 71612419) has the molecular formula C24H29ClFN3O3S and a molecular weight of 494.03 g/mol. Its IUPAC name is N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-1-(3-chlorophenyl)-N-cyclobutylmethanesulfonamide.

Molecular Properties

Compound NameN-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-1-(3-chlorophenyl)-N-cyclobutylmethanesulfonamide
PubChem CID71612419
Molecular FormulaC24H29ClFN3O3S
Molecular Weight494.03 g/mol
Exact Mass493.16
IUPAC NameN-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-1-(3-chlorophenyl)-N-cyclobutylmethanesulfonamide
SMILESCC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)Cc3cccc(Cl)c3)c(F)c2)CC1
InChIInChI=1S/C24H29ClFN3O3S/c1-18(30)27-10-12-28(13-11-27)23-9-8-20(24(26)15-23)16-29(22-6-3-7-22)33(31,32)17-19-4-2-5-21(25)14-19/h2,4-5,8-9,14-15,22H,3,6-7,10-13,16-17H2,1H3
InChIKeyLDFTZULJJPURSR-UHFFFAOYSA-N
XLogP4.03
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.03
LogP ≤ 54.03
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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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-1-(3-chlorophenyl)-N-cyclobutylmethanesulfonamide?
The IUPAC name of N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-1-(3-chlorophenyl)-N-cyclobutylmethanesulfonamide (CID 71612419) is N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-1-(3-chlorophenyl)-N-cyclobutylmethanesulfonamide.
What is the SMILES notation for N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-1-(3-chlorophenyl)-N-cyclobutylmethanesulfonamide?
The canonical SMILES for N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-1-(3-chlorophenyl)-N-cyclobutylmethanesulfonamide is CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)Cc3cccc(Cl)c3)c(F)c2)CC1.
What is the InChIKey of N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-1-(3-chlorophenyl)-N-cyclobutylmethanesulfonamide?
The InChIKey is LDFTZULJJPURSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN3O3S/c1-18(30)27-10-12-28(13-11-27)23-9-8-20(24(26)15-23)16-29(22-6-3-7-22)33(31,32)17-19-4-2-5-21(25)14-19/h2,4-5,8-9,14-15,22H,3,6-7,10-13,16-17H2,1H3.
What are the key properties of N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-1-(3-chlorophenyl)-N-cyclobutylmethanesulfonamide?
N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-1-(3-chlorophenyl)-N-cyclobutylmethanesulfonamide has a molecular weight of 494.03 g/mol, XLogP of 4.03, 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]-1-(3-chlorophenyl)-N-cyclobutylmethanesulfonamide is sourced from PubChem (CID 71612419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).