3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N-methylbenzenesulfonamide

C24H24FN3O5S2 — CID 66682285

IUPAC3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Oc2cc(O[C@@H](C)COC)cc(-c3ccc(-c4nccs4)[nH]3)c2)c(F)c1
InChIInChI=1S/C24H24FN3O5S2/c1-15(14-31-3)32-17-10-16(21-5-6-22(28-21)24-27-8-9-34-24)11-18(12-17)33-23-7-4-19(13-20(23)25)35(29,30)26-2/h4-13,15,26,28H,14H2,1-3H3/t15-/m0/s1
InChIKeyHUJNMNYRMXZFMX-HNNXBMFYSA-N
MW517.60 g/mol
LogP5.06
Rot. Bonds10

About 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N-methylbenzenesulfonamide

3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N-methylbenzenesulfonamide (PubChem CID 66682285) has the molecular formula C24H24FN3O5S2 and a molecular weight of 517.60 g/mol. Its IUPAC name is 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N-methylbenzenesulfonamide
PubChem CID66682285
Molecular FormulaC24H24FN3O5S2
Molecular Weight517.60 g/mol
Exact Mass517.11
IUPAC Name3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Oc2cc(O[C@@H](C)COC)cc(-c3ccc(-c4nccs4)[nH]3)c2)c(F)c1
InChIInChI=1S/C24H24FN3O5S2/c1-15(14-31-3)32-17-10-16(21-5-6-22(28-21)24-27-8-9-34-24)11-18(12-17)33-23-7-4-19(13-20(23)25)35(29,30)26-2/h4-13,15,26,28H,14H2,1-3H3/t15-/m0/s1
InChIKeyHUJNMNYRMXZFMX-HNNXBMFYSA-N
XLogP5.06
TPSA102.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.60
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N-methylbenzenesulfonamide?
The IUPAC name of 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N-methylbenzenesulfonamide (CID 66682285) is 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(Oc2cc(O[C@@H](C)COC)cc(-c3ccc(-c4nccs4)[nH]3)c2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N-methylbenzenesulfonamide?
The InChIKey is HUJNMNYRMXZFMX-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H24FN3O5S2/c1-15(14-31-3)32-17-10-16(21-5-6-22(28-21)24-27-8-9-34-24)11-18(12-17)33-23-7-4-19(13-20(23)25)35(29,30)26-2/h4-13,15,26,28H,14H2,1-3H3/t15-/m0/s1.
What are the key properties of 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N-methylbenzenesulfonamide?
3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N-methylbenzenesulfonamide has a molecular weight of 517.60 g/mol, XLogP of 5.06, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N-methylbenzenesulfonamide is sourced from PubChem (CID 66682285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).