N-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluorophenyl]-4-methylbenzenesulfonamide

C19H21BrFN3O3S — CID 169371889

IUPACN-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluorophenyl]-4-methylbenzenesulfonamide
SMILESCC(=O)N1CCN(c2cc(Br)c(NS(=O)(=O)c3ccc(C)cc3)cc2F)CC1
InChIInChI=1S/C19H21BrFN3O3S/c1-13-3-5-15(6-4-13)28(26,27)22-18-12-17(21)19(11-16(18)20)24-9-7-23(8-10-24)14(2)25/h3-6,11-12,22H,7-10H2,1-2H3
InChIKeyZFYVNBPDXGGLJJ-UHFFFAOYSA-N
MW470.36 g/mol
LogP3.37
Rot. Bonds4

About N-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluorophenyl]-4-methylbenzenesulfonamide

N-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluorophenyl]-4-methylbenzenesulfonamide (PubChem CID 169371889) has the molecular formula C19H21BrFN3O3S and a molecular weight of 470.36 g/mol. Its IUPAC name is N-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluorophenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluorophenyl]-4-methylbenzenesulfonamide
PubChem CID169371889
Molecular FormulaC19H21BrFN3O3S
Molecular Weight470.36 g/mol
Exact Mass469.05
IUPAC NameN-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluorophenyl]-4-methylbenzenesulfonamide
SMILESCC(=O)N1CCN(c2cc(Br)c(NS(=O)(=O)c3ccc(C)cc3)cc2F)CC1
InChIInChI=1S/C19H21BrFN3O3S/c1-13-3-5-15(6-4-13)28(26,27)22-18-12-17(21)19(11-16(18)20)24-9-7-23(8-10-24)14(2)25/h3-6,11-12,22H,7-10H2,1-2H3
InChIKeyZFYVNBPDXGGLJJ-UHFFFAOYSA-N
XLogP3.37
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.36
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-acetylpiperazin-1-yl)phenyl]-4-methylbenzenesulfonamide
CID 169371936
1-[4-(5-bromo-2-fluoro-4-pyrrolidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 168514162
2-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluoroanilino]ethene-1,1,2-tricarbonitrile
CID 168608844
N-(2-bromo-4-methylphenyl)-4-fluorobenzenesulfonamide
CID 845073
N-(5-fluoro-2-morpholin-4-ylphenyl)-4-methylbenzenesulfonamide
CID 113092748
N-[4-fluoro-3-[(4-methylphenyl)sulfonylamino]phenyl]acetamide
CID 134040597
N-[4-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]pyrimidin-5-yl]-4-methylbenzenesulfonamide
CID 139388681
4-(4-acetylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 9279383
5-bromo-2,3-difluoro-4-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 169373142
3-fluoro-4-hydroxy-5-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 169373067
N-[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-4-methylbenzenesulfonamide
CID 169372003
N-(2-bromo-4-iodophenyl)-4-methylbenzenesulfonamide
CID 114259559

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluorophenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluorophenyl]-4-methylbenzenesulfonamide (CID 169371889) is N-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluorophenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluorophenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluorophenyl]-4-methylbenzenesulfonamide is CC(=O)N1CCN(c2cc(Br)c(NS(=O)(=O)c3ccc(C)cc3)cc2F)CC1.
What is the InChIKey of N-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluorophenyl]-4-methylbenzenesulfonamide?
The InChIKey is ZFYVNBPDXGGLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrFN3O3S/c1-13-3-5-15(6-4-13)28(26,27)22-18-12-17(21)19(11-16(18)20)24-9-7-23(8-10-24)14(2)25/h3-6,11-12,22H,7-10H2,1-2H3.
What are the key properties of N-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluorophenyl]-4-methylbenzenesulfonamide?
N-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluorophenyl]-4-methylbenzenesulfonamide has a molecular weight of 470.36 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluorophenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 169371889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).