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

C24H28F3N3O3S — CID 71612418

IUPACN-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-1-(2,4-difluorophenyl)methanesulfonamide
SMILESCC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)Cc3ccc(F)cc3F)c(F)c2)CC1
InChIInChI=1S/C24H28F3N3O3S/c1-17(31)28-9-11-29(12-10-28)22-8-6-18(24(27)14-22)15-30(21-3-2-4-21)34(32,33)16-19-5-7-20(25)13-23(19)26/h5-8,13-14,21H,2-4,9-12,15-16H2,1H3
InChIKeyJWMAUVXODHNCFK-UHFFFAOYSA-N
MW495.57 g/mol
LogP3.66
Rot. Bonds7

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

N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-1-(2,4-difluorophenyl)methanesulfonamide (PubChem CID 71612418) has the molecular formula C24H28F3N3O3S and a molecular weight of 495.57 g/mol. Its IUPAC name is N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-1-(2,4-difluorophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-1-(2,4-difluorophenyl)methanesulfonamide
PubChem CID71612418
Molecular FormulaC24H28F3N3O3S
Molecular Weight495.57 g/mol
Exact Mass495.18
IUPAC NameN-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-1-(2,4-difluorophenyl)methanesulfonamide
SMILESCC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)Cc3ccc(F)cc3F)c(F)c2)CC1
InChIInChI=1S/C24H28F3N3O3S/c1-17(31)28-9-11-29(12-10-28)22-8-6-18(24(27)14-22)15-30(21-3-2-4-21)34(32,33)16-19-5-7-20(25)13-23(19)26/h5-8,13-14,21H,2-4,9-12,15-16H2,1H3
InChIKeyJWMAUVXODHNCFK-UHFFFAOYSA-N
XLogP3.66
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 53.66
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]-N-cyclobutyl-1-(2,4-difluorophenyl)methanesulfonamide?
The IUPAC name of N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-1-(2,4-difluorophenyl)methanesulfonamide (CID 71612418) is N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-1-(2,4-difluorophenyl)methanesulfonamide.
What is the SMILES notation for N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-1-(2,4-difluorophenyl)methanesulfonamide?
The canonical SMILES for N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-1-(2,4-difluorophenyl)methanesulfonamide is CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)Cc3ccc(F)cc3F)c(F)c2)CC1.
What is the InChIKey of N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-1-(2,4-difluorophenyl)methanesulfonamide?
The InChIKey is JWMAUVXODHNCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O3S/c1-17(31)28-9-11-29(12-10-28)22-8-6-18(24(27)14-22)15-30(21-3-2-4-21)34(32,33)16-19-5-7-20(25)13-23(19)26/h5-8,13-14,21H,2-4,9-12,15-16H2,1H3.
What are the key properties of N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-1-(2,4-difluorophenyl)methanesulfonamide?
N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-1-(2,4-difluorophenyl)methanesulfonamide has a molecular weight of 495.57 g/mol, XLogP of 3.66, 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-(2,4-difluorophenyl)methanesulfonamide is sourced from PubChem (CID 71612418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).