N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-3,5-dichloro-N-cyclobutylbenzenesulfonamide

C23H26Cl2FN3O3S — CID 71612422

IUPACN-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-3,5-dichloro-N-cyclobutylbenzenesulfonamide
SMILESCC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)c3cc(Cl)cc(Cl)c3)c(F)c2)CC1
InChIInChI=1S/C23H26Cl2FN3O3S/c1-16(30)27-7-9-28(10-8-27)21-6-5-17(23(26)14-21)15-29(20-3-2-4-20)33(31,32)22-12-18(24)11-19(25)13-22/h5-6,11-14,20H,2-4,7-10,15H2,1H3
InChIKeyIKCATSIXVMLWNW-UHFFFAOYSA-N
MW514.45 g/mol
LogP4.54
Rot. Bonds6

About N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-3,5-dichloro-N-cyclobutylbenzenesulfonamide

N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-3,5-dichloro-N-cyclobutylbenzenesulfonamide (PubChem CID 71612422) has the molecular formula C23H26Cl2FN3O3S and a molecular weight of 514.45 g/mol. Its IUPAC name is N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-3,5-dichloro-N-cyclobutylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-3,5-dichloro-N-cyclobutylbenzenesulfonamide
PubChem CID71612422
Molecular FormulaC23H26Cl2FN3O3S
Molecular Weight514.45 g/mol
Exact Mass513.11
IUPAC NameN-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-3,5-dichloro-N-cyclobutylbenzenesulfonamide
SMILESCC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)c3cc(Cl)cc(Cl)c3)c(F)c2)CC1
InChIInChI=1S/C23H26Cl2FN3O3S/c1-16(30)27-7-9-28(10-8-27)21-6-5-17(23(26)14-21)15-29(20-3-2-4-20)33(31,32)22-12-18(24)11-19(25)13-22/h5-6,11-14,20H,2-4,7-10,15H2,1H3
InChIKeyIKCATSIXVMLWNW-UHFFFAOYSA-N
XLogP4.54
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.45
LogP ≤ 54.54
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]-3,5-dichloro-N-cyclobutylbenzenesulfonamide?
The IUPAC name of N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-3,5-dichloro-N-cyclobutylbenzenesulfonamide (CID 71612422) is N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-3,5-dichloro-N-cyclobutylbenzenesulfonamide.
What is the SMILES notation for N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-3,5-dichloro-N-cyclobutylbenzenesulfonamide?
The canonical SMILES for N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-3,5-dichloro-N-cyclobutylbenzenesulfonamide is CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)c3cc(Cl)cc(Cl)c3)c(F)c2)CC1.
What is the InChIKey of N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-3,5-dichloro-N-cyclobutylbenzenesulfonamide?
The InChIKey is IKCATSIXVMLWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2FN3O3S/c1-16(30)27-7-9-28(10-8-27)21-6-5-17(23(26)14-21)15-29(20-3-2-4-20)33(31,32)22-12-18(24)11-19(25)13-22/h5-6,11-14,20H,2-4,7-10,15H2,1H3.
What are the key properties of N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-3,5-dichloro-N-cyclobutylbenzenesulfonamide?
N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-3,5-dichloro-N-cyclobutylbenzenesulfonamide has a molecular weight of 514.45 g/mol, XLogP of 4.54, 6 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]-3,5-dichloro-N-cyclobutylbenzenesulfonamide is sourced from PubChem (CID 71612422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).