5-bromo-2-fluoro-4-[4-[3-(methylamino)propylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C17H25BrFN5O2S2 — CID 129251862

IUPAC5-bromo-2-fluoro-4-[4-[3-(methylamino)propylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCNCCCNCCCCNc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Br
InChIInChI=1S/C17H25BrFN5O2S2/c1-20-5-4-7-21-6-2-3-8-22-15-12-14(19)16(11-13(15)18)28(25,26)24-17-23-9-10-27-17/h9-12,20-22H,2-8H2,1H3,(H,23,24)
InChIKeyWIHVUJSVJRQFJO-UHFFFAOYSA-N
MW494.46 g/mol
LogP3.24
Rot. Bonds13

About 5-bromo-2-fluoro-4-[4-[3-(methylamino)propylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

5-bromo-2-fluoro-4-[4-[3-(methylamino)propylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 129251862) has the molecular formula C17H25BrFN5O2S2 and a molecular weight of 494.46 g/mol. Its IUPAC name is 5-bromo-2-fluoro-4-[4-[3-(methylamino)propylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-fluoro-4-[4-[3-(methylamino)propylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID129251862
Molecular FormulaC17H25BrFN5O2S2
Molecular Weight494.46 g/mol
Exact Mass493.06
IUPAC Name5-bromo-2-fluoro-4-[4-[3-(methylamino)propylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCNCCCNCCCCNc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Br
InChIInChI=1S/C17H25BrFN5O2S2/c1-20-5-4-7-21-6-2-3-8-22-15-12-14(19)16(11-13(15)18)28(25,26)24-17-23-9-10-27-17/h9-12,20-22H,2-8H2,1H3,(H,23,24)
InChIKeyWIHVUJSVJRQFJO-UHFFFAOYSA-N
XLogP3.24
TPSA95.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.46
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-bromo-2-fluoro-4-[4-[3-(methylamino)propylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-4-[4-[3-(methylamino)propylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-bromo-2-fluoro-4-[4-[3-(methylamino)propylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 129251862) is 5-bromo-2-fluoro-4-[4-[3-(methylamino)propylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-fluoro-4-[4-[3-(methylamino)propylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-bromo-2-fluoro-4-[4-[3-(methylamino)propylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is CNCCCNCCCCNc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Br.
What is the InChIKey of 5-bromo-2-fluoro-4-[4-[3-(methylamino)propylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is WIHVUJSVJRQFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrFN5O2S2/c1-20-5-4-7-21-6-2-3-8-22-15-12-14(19)16(11-13(15)18)28(25,26)24-17-23-9-10-27-17/h9-12,20-22H,2-8H2,1H3,(H,23,24).
What are the key properties of 5-bromo-2-fluoro-4-[4-[3-(methylamino)propylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
5-bromo-2-fluoro-4-[4-[3-(methylamino)propylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 494.46 g/mol, XLogP of 3.24, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-4-[4-[3-(methylamino)propylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 129251862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).