3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide

C22H26N4O6S — CID 59811610

About 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide

3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide (PubChem CID 59811610) has the molecular formula C22H26N4O6S and a molecular weight of 474.54 g/mol. Its IUPAC name is 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide.

Molecular Properties

• Compound Name: 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
• PubChem CID: 59811610
• Molecular Formula: C22H26N4O6S
• Molecular Weight: 474.54 g/mol
• Exact Mass: 474.16
• IUPAC Name: 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
• SMILES: CC[C@@H](CO)Oc1cc(Oc2ccc(S(=O)(=O)CC)nc2)cc(C(=O)Nc2ccn(C)n2)c1
• InChI: InChI=1S/C22H26N4O6S/c1-4-16(14-27)31-18-10-15(22(28)24-20-8-9-26(3)25-20)11-19(12-18)32-17-6-7-21(23-13-17)33(29,30)5-2/h6-13,16,27H,4-5,14H2,1-3H3,(H,24,25,28)/t16-/m0/s1
• InChIKey: LDNWGAPPCYNDDN-INIZCTEOSA-N
• XLogP: 2.80
• TPSA: 132.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.54
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?

The IUPAC name of 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide (CID 59811610) is 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide.

What is the SMILES notation for 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?

The canonical SMILES for 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide is CC[C@@H](CO)Oc1cc(Oc2ccc(S(=O)(=O)CC)nc2)cc(C(=O)Nc2ccn(C)n2)c1.

What is the InChIKey of 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?

The InChIKey is LDNWGAPPCYNDDN-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26N4O6S/c1-4-16(14-27)31-18-10-15(22(28)24-20-8-9-26(3)25-20)11-19(12-18)32-17-6-7-21(23-13-17)33(29,30)5-2/h6-13,16,27H,4-5,14H2,1-3H3,(H,24,25,28)/t16-/m0/s1.

What are the key properties of 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?

3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide has a molecular weight of 474.54 g/mol, XLogP of 2.80, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide is sourced from PubChem (CID 59811610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).