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

C16H23BrFN5O2S2 — CID 129251648

IUPAC5-bromo-2-fluoro-4-[4-[2-(methylamino)ethylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCNCCNCCCCNc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Br
InChIInChI=1S/C16H23BrFN5O2S2/c1-19-6-7-20-4-2-3-5-21-14-11-13(18)15(10-12(14)17)27(24,25)23-16-22-8-9-26-16/h8-11,19-21H,2-7H2,1H3,(H,22,23)
InChIKeyOJFHDIMHOULKGF-UHFFFAOYSA-N
MW480.43 g/mol
LogP2.85
Rot. Bonds12

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

5-bromo-2-fluoro-4-[4-[2-(methylamino)ethylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 129251648) has the molecular formula C16H23BrFN5O2S2 and a molecular weight of 480.43 g/mol. Its IUPAC name is 5-bromo-2-fluoro-4-[4-[2-(methylamino)ethylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-fluoro-4-[4-[2-(methylamino)ethylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID129251648
Molecular FormulaC16H23BrFN5O2S2
Molecular Weight480.43 g/mol
Exact Mass479.05
IUPAC Name5-bromo-2-fluoro-4-[4-[2-(methylamino)ethylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCNCCNCCCCNc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Br
InChIInChI=1S/C16H23BrFN5O2S2/c1-19-6-7-20-4-2-3-5-21-14-11-13(18)15(10-12(14)17)27(24,25)23-16-22-8-9-26-16/h8-11,19-21H,2-7H2,1H3,(H,22,23)
InChIKeyOJFHDIMHOULKGF-UHFFFAOYSA-N
XLogP2.85
TPSA95.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.43
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-4-[4-[2-(methylamino)ethylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-bromo-2-fluoro-4-[4-[2-(methylamino)ethylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 129251648) is 5-bromo-2-fluoro-4-[4-[2-(methylamino)ethylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-fluoro-4-[4-[2-(methylamino)ethylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-bromo-2-fluoro-4-[4-[2-(methylamino)ethylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is CNCCNCCCCNc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Br.
What is the InChIKey of 5-bromo-2-fluoro-4-[4-[2-(methylamino)ethylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is OJFHDIMHOULKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrFN5O2S2/c1-19-6-7-20-4-2-3-5-21-14-11-13(18)15(10-12(14)17)27(24,25)23-16-22-8-9-26-16/h8-11,19-21H,2-7H2,1H3,(H,22,23).
What are the key properties of 5-bromo-2-fluoro-4-[4-[2-(methylamino)ethylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
5-bromo-2-fluoro-4-[4-[2-(methylamino)ethylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 480.43 g/mol, XLogP of 2.85, 12 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-[2-(methylamino)ethylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 129251648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).