3-(2,5-difluoro-4-methylsulfonylphenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide

C21H21F2N3O6S — CID 11540268

IUPAC3-(2,5-difluoro-4-methylsulfonylphenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
SMILESC[C@@H](CO)Oc1cc(Oc2cc(F)c(S(C)(=O)=O)cc2F)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C21H21F2N3O6S/c1-12(11-27)31-14-6-13(21(28)24-20-4-5-26(2)25-20)7-15(8-14)32-18-9-17(23)19(10-16(18)22)33(3,29)30/h4-10,12,27H,11H2,1-3H3,(H,24,25,28)/t12-/m0/s1
InChIKeyIZNGZRYGGXLKOA-LBPRGKRZSA-N
MW481.48 g/mol
LogP2.91
Rot. Bonds8

About 3-(2,5-difluoro-4-methylsulfonylphenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide

3-(2,5-difluoro-4-methylsulfonylphenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide (PubChem CID 11540268) has the molecular formula C21H21F2N3O6S and a molecular weight of 481.48 g/mol. Its IUPAC name is 3-(2,5-difluoro-4-methylsulfonylphenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide.

Molecular Properties

Compound Name3-(2,5-difluoro-4-methylsulfonylphenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
PubChem CID11540268
Molecular FormulaC21H21F2N3O6S
Molecular Weight481.48 g/mol
Exact Mass481.11
IUPAC Name3-(2,5-difluoro-4-methylsulfonylphenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
SMILESC[C@@H](CO)Oc1cc(Oc2cc(F)c(S(C)(=O)=O)cc2F)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C21H21F2N3O6S/c1-12(11-27)31-14-6-13(21(28)24-20-4-5-26(2)25-20)7-15(8-14)32-18-9-17(23)19(10-16(18)22)33(3,29)30/h4-10,12,27H,11H2,1-3H3,(H,24,25,28)/t12-/m0/s1
InChIKeyIZNGZRYGGXLKOA-LBPRGKRZSA-N
XLogP2.91
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-(2,5-difluoro-4-methylsulfonylphenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide 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 3-(2,5-difluoro-4-methylsulfonylphenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The IUPAC name of 3-(2,5-difluoro-4-methylsulfonylphenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide (CID 11540268) is 3-(2,5-difluoro-4-methylsulfonylphenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide.
What is the SMILES notation for 3-(2,5-difluoro-4-methylsulfonylphenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The canonical SMILES for 3-(2,5-difluoro-4-methylsulfonylphenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide is C[C@@H](CO)Oc1cc(Oc2cc(F)c(S(C)(=O)=O)cc2F)cc(C(=O)Nc2ccn(C)n2)c1.
What is the InChIKey of 3-(2,5-difluoro-4-methylsulfonylphenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The InChIKey is IZNGZRYGGXLKOA-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H21F2N3O6S/c1-12(11-27)31-14-6-13(21(28)24-20-4-5-26(2)25-20)7-15(8-14)32-18-9-17(23)19(10-16(18)22)33(3,29)30/h4-10,12,27H,11H2,1-3H3,(H,24,25,28)/t12-/m0/s1.
What are the key properties of 3-(2,5-difluoro-4-methylsulfonylphenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
3-(2,5-difluoro-4-methylsulfonylphenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide has a molecular weight of 481.48 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluoro-4-methylsulfonylphenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide is sourced from PubChem (CID 11540268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).