N-(1-ethylpyrazol-3-yl)-3-(4-ethylsulfonyl-2-fluorophenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide

C23H26FN3O6S — CID 11569433

IUPACN-(1-ethylpyrazol-3-yl)-3-(4-ethylsulfonyl-2-fluorophenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide
SMILESCCn1ccc(NC(=O)c2cc(Oc3ccc(S(=O)(=O)CC)cc3F)cc(O[C@@H](C)CO)c2)n1
InChIInChI=1S/C23H26FN3O6S/c1-4-27-9-8-22(26-27)25-23(29)16-10-17(32-15(3)14-28)12-18(11-16)33-21-7-6-19(13-20(21)24)34(30,31)5-2/h6-13,15,28H,4-5,14H2,1-3H3,(H,25,26,29)/t15-/m0/s1
InChIKeySVXRNMXDOKGPFC-HNNXBMFYSA-N
MW491.54 g/mol
LogP3.64
Rot. Bonds10

About N-(1-ethylpyrazol-3-yl)-3-(4-ethylsulfonyl-2-fluorophenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide

N-(1-ethylpyrazol-3-yl)-3-(4-ethylsulfonyl-2-fluorophenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide (PubChem CID 11569433) has the molecular formula C23H26FN3O6S and a molecular weight of 491.54 g/mol. Its IUPAC name is N-(1-ethylpyrazol-3-yl)-3-(4-ethylsulfonyl-2-fluorophenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide.

Molecular Properties

Compound NameN-(1-ethylpyrazol-3-yl)-3-(4-ethylsulfonyl-2-fluorophenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide
PubChem CID11569433
Molecular FormulaC23H26FN3O6S
Molecular Weight491.54 g/mol
Exact Mass491.15
IUPAC NameN-(1-ethylpyrazol-3-yl)-3-(4-ethylsulfonyl-2-fluorophenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide
SMILESCCn1ccc(NC(=O)c2cc(Oc3ccc(S(=O)(=O)CC)cc3F)cc(O[C@@H](C)CO)c2)n1
InChIInChI=1S/C23H26FN3O6S/c1-4-27-9-8-22(26-27)25-23(29)16-10-17(32-15(3)14-28)12-18(11-16)33-21-7-6-19(13-20(21)24)34(30,31)5-2/h6-13,15,28H,4-5,14H2,1-3H3,(H,25,26,29)/t15-/m0/s1
InChIKeySVXRNMXDOKGPFC-HNNXBMFYSA-N
XLogP3.64
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethylpyrazol-3-yl)-3-(4-ethylsulfonyl-2-fluorophenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide?
The IUPAC name of N-(1-ethylpyrazol-3-yl)-3-(4-ethylsulfonyl-2-fluorophenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide (CID 11569433) is N-(1-ethylpyrazol-3-yl)-3-(4-ethylsulfonyl-2-fluorophenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide.
What is the SMILES notation for N-(1-ethylpyrazol-3-yl)-3-(4-ethylsulfonyl-2-fluorophenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide?
The canonical SMILES for N-(1-ethylpyrazol-3-yl)-3-(4-ethylsulfonyl-2-fluorophenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide is CCn1ccc(NC(=O)c2cc(Oc3ccc(S(=O)(=O)CC)cc3F)cc(O[C@@H](C)CO)c2)n1.
What is the InChIKey of N-(1-ethylpyrazol-3-yl)-3-(4-ethylsulfonyl-2-fluorophenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide?
The InChIKey is SVXRNMXDOKGPFC-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H26FN3O6S/c1-4-27-9-8-22(26-27)25-23(29)16-10-17(32-15(3)14-28)12-18(11-16)33-21-7-6-19(13-20(21)24)34(30,31)5-2/h6-13,15,28H,4-5,14H2,1-3H3,(H,25,26,29)/t15-/m0/s1.
What are the key properties of N-(1-ethylpyrazol-3-yl)-3-(4-ethylsulfonyl-2-fluorophenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide?
N-(1-ethylpyrazol-3-yl)-3-(4-ethylsulfonyl-2-fluorophenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide has a molecular weight of 491.54 g/mol, XLogP of 3.64, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylpyrazol-3-yl)-3-(4-ethylsulfonyl-2-fluorophenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide is sourced from PubChem (CID 11569433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).