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

C25H26FN3O5S2 — CID 58065474

IUPAC3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N,N-dimethylbenzenesulfonamide
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(S(=O)(=O)N(C)C)cc2F)cc(-c2ccc(-c3nccs3)[nH]2)c1
InChIInChI=1S/C25H26FN3O5S2/c1-16(15-32-4)33-18-11-17(22-6-7-23(28-22)25-27-9-10-35-25)12-19(13-18)34-24-8-5-20(14-21(24)26)36(30,31)29(2)3/h5-14,16,28H,15H2,1-4H3/t16-/m0/s1
InChIKeyDDZIBBOZXOWGEH-INIZCTEOSA-N
MW531.63 g/mol
LogP5.40
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,N-dimethylbenzenesulfonamide

3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N,N-dimethylbenzenesulfonamide (PubChem CID 58065474) has the molecular formula C25H26FN3O5S2 and a molecular weight of 531.63 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,N-dimethylbenzenesulfonamide.

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,N-dimethylbenzenesulfonamide
PubChem CID58065474
Molecular FormulaC25H26FN3O5S2
Molecular Weight531.63 g/mol
Exact Mass531.13
IUPAC Name3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N,N-dimethylbenzenesulfonamide
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(S(=O)(=O)N(C)C)cc2F)cc(-c2ccc(-c3nccs3)[nH]2)c1
InChIInChI=1S/C25H26FN3O5S2/c1-16(15-32-4)33-18-11-17(22-6-7-23(28-22)25-27-9-10-35-25)12-19(13-18)34-24-8-5-20(14-21(24)26)36(30,31)29(2)3/h5-14,16,28H,15H2,1-4H3/t16-/m0/s1
InChIKeyDDZIBBOZXOWGEH-INIZCTEOSA-N
XLogP5.40
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.63
LogP ≤ 55.40
H-Bond Donors ≤ 51
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,N-dimethylbenzenesulfonamide?
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,N-dimethylbenzenesulfonamide (CID 58065474) is 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N,N-dimethylbenzenesulfonamide.
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,N-dimethylbenzenesulfonamide?
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,N-dimethylbenzenesulfonamide is COC[C@H](C)Oc1cc(Oc2ccc(S(=O)(=O)N(C)C)cc2F)cc(-c2ccc(-c3nccs3)[nH]2)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,N-dimethylbenzenesulfonamide?
The InChIKey is DDZIBBOZXOWGEH-INIZCTEOSA-N. The full InChI is InChI=1S/C25H26FN3O5S2/c1-16(15-32-4)33-18-11-17(22-6-7-23(28-22)25-27-9-10-35-25)12-19(13-18)34-24-8-5-20(14-21(24)26)36(30,31)29(2)3/h5-14,16,28H,15H2,1-4H3/t16-/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,N-dimethylbenzenesulfonamide?
3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N,N-dimethylbenzenesulfonamide has a molecular weight of 531.63 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 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,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 58065474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).