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

C22H26N4O6S — CID 59811610

IUPAC3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
SMILESCC[C@@H](CO)Oc1cc(Oc2ccc(S(=O)(=O)CC)nc2)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=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
InChIKeyLDNWGAPPCYNDDN-INIZCTEOSA-N
MW474.54 g/mol
LogP2.80
Rot. Bonds10

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 Name3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
PubChem CID59811610
Molecular FormulaC22H26N4O6S
Molecular Weight474.54 g/mol
Exact Mass474.16
IUPAC Name3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
SMILESCC[C@@H](CO)Oc1cc(Oc2ccc(S(=O)(=O)CC)nc2)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=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
InChIKeyLDNWGAPPCYNDDN-INIZCTEOSA-N
XLogP2.80
TPSA132.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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).