2-bromo-4-fluoro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide

C19H23BrFN3O2S — CID 60530910

IUPAC2-bromo-4-fluoro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCN1CCN(c2ccccc2)CC1)c1ccc(F)cc1Br
InChIInChI=1S/C19H23BrFN3O2S/c20-18-15-16(21)7-8-19(18)27(25,26)22-9-4-10-23-11-13-24(14-12-23)17-5-2-1-3-6-17/h1-3,5-8,15,22H,4,9-14H2
InChIKeyOQIZKASQFRIWKO-UHFFFAOYSA-N
MW456.38 g/mol
LogP3.08
Rot. Bonds7

About 2-bromo-4-fluoro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide

2-bromo-4-fluoro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide (PubChem CID 60530910) has the molecular formula C19H23BrFN3O2S and a molecular weight of 456.38 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-fluoro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
PubChem CID60530910
Molecular FormulaC19H23BrFN3O2S
Molecular Weight456.38 g/mol
Exact Mass455.07
IUPAC Name2-bromo-4-fluoro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCN1CCN(c2ccccc2)CC1)c1ccc(F)cc1Br
InChIInChI=1S/C19H23BrFN3O2S/c20-18-15-16(21)7-8-19(18)27(25,26)22-9-4-10-23-11-13-24(14-12-23)17-5-2-1-3-6-17/h1-3,5-8,15,22H,4,9-14H2
InChIKeyOQIZKASQFRIWKO-UHFFFAOYSA-N
XLogP3.08
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-fluoro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 60824052
2-bromo-4-fluoro-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 60822981
4-N-[3-(4-phenylpiperazin-1-yl)propyl]benzene-1,4-disulfonamide
CID 55641989
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-nitrobenzenesulfonamide
CID 42389429
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide
CID 42389457
2,5-difluoro-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 42389269
2,5-difluoro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]benzenesulfonamide
CID 42267664
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-methoxy-2-methylbenzenesulfonamide
CID 42389539
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 42389503
2-bromo-4-fluoro-N-pentylbenzenesulfonamide
CID 47257446
3-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
CID 42389147
2,4-dibromo-N-[4-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide
CID 55871540

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide?
The IUPAC name of 2-bromo-4-fluoro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide (CID 60530910) is 2-bromo-4-fluoro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-4-fluoro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-4-fluoro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide is O=S(=O)(NCCCN1CCN(c2ccccc2)CC1)c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-4-fluoro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide?
The InChIKey is OQIZKASQFRIWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrFN3O2S/c20-18-15-16(21)7-8-19(18)27(25,26)22-9-4-10-23-11-13-24(14-12-23)17-5-2-1-3-6-17/h1-3,5-8,15,22H,4,9-14H2.
What are the key properties of 2-bromo-4-fluoro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide?
2-bromo-4-fluoro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide has a molecular weight of 456.38 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 60530910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).