5-bromo-2-fluoro-4-[[(1S)-1-phenylpropyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C18H17BrFN3O2S2 — CID 134585334

IUPAC5-bromo-2-fluoro-4-[[(1S)-1-phenylpropyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCC[C@H](Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Br)c1ccccc1
InChIInChI=1S/C18H17BrFN3O2S2/c1-2-15(12-6-4-3-5-7-12)22-16-11-14(20)17(10-13(16)19)27(24,25)23-18-21-8-9-26-18/h3-11,15,22H,2H2,1H3,(H,21,23)/t15-/m0/s1
InChIKeyGJSPKAUMUKBENE-HNNXBMFYSA-N
MW470.39 g/mol
LogP5.41
Rot. Bonds7

About 5-bromo-2-fluoro-4-[[(1S)-1-phenylpropyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

5-bromo-2-fluoro-4-[[(1S)-1-phenylpropyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134585334) has the molecular formula C18H17BrFN3O2S2 and a molecular weight of 470.39 g/mol. Its IUPAC name is 5-bromo-2-fluoro-4-[[(1S)-1-phenylpropyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-fluoro-4-[[(1S)-1-phenylpropyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID134585334
Molecular FormulaC18H17BrFN3O2S2
Molecular Weight470.39 g/mol
Exact Mass468.99
IUPAC Name5-bromo-2-fluoro-4-[[(1S)-1-phenylpropyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCC[C@H](Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Br)c1ccccc1
InChIInChI=1S/C18H17BrFN3O2S2/c1-2-15(12-6-4-3-5-7-12)22-16-11-14(20)17(10-13(16)19)27(24,25)23-18-21-8-9-26-18/h3-11,15,22H,2H2,1H3,(H,21,23)/t15-/m0/s1
InChIKeyGJSPKAUMUKBENE-HNNXBMFYSA-N
XLogP5.41
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.39
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-4-[[(1S)-1-phenylpropyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-bromo-2-fluoro-4-[[(1S)-1-phenylpropyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134585334) is 5-bromo-2-fluoro-4-[[(1S)-1-phenylpropyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-fluoro-4-[[(1S)-1-phenylpropyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-bromo-2-fluoro-4-[[(1S)-1-phenylpropyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is CC[C@H](Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Br)c1ccccc1.
What is the InChIKey of 5-bromo-2-fluoro-4-[[(1S)-1-phenylpropyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is GJSPKAUMUKBENE-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17BrFN3O2S2/c1-2-15(12-6-4-3-5-7-12)22-16-11-14(20)17(10-13(16)19)27(24,25)23-18-21-8-9-26-18/h3-11,15,22H,2H2,1H3,(H,21,23)/t15-/m0/s1.
What are the key properties of 5-bromo-2-fluoro-4-[[(1S)-1-phenylpropyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
5-bromo-2-fluoro-4-[[(1S)-1-phenylpropyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 470.39 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-4-[[(1S)-1-phenylpropyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134585334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).