3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide;methanesulfonic acid

C22H28N4O9S2 — CID 25235800

IUPAC3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide;methanesulfonic acid
SMILESCCS(=O)(=O)c1ccc(Oc2cc(O[C@@H](C)CO)cc(C(=O)Nc3ccn(C)n3)c2)cn1.CS(=O)(=O)O
InChIInChI=1S/C21H24N4O6S.CH4O3S/c1-4-32(28,29)20-6-5-16(12-22-20)31-18-10-15(9-17(11-18)30-14(2)13-26)21(27)23-19-7-8-25(3)24-19;1-5(2,3)4/h5-12,14,26H,4,13H2,1-3H3,(H,23,24,27);1H3,(H,2,3,4)/t14-;/m0./s1
InChIKeyPIDNRTWDGDJKSQ-UQKRIMTDSA-N
MW556.62 g/mol
LogP1.92
Rot. Bonds9

About 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide;methanesulfonic acid

3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide;methanesulfonic acid (PubChem CID 25235800) has the molecular formula C22H28N4O9S2 and a molecular weight of 556.62 g/mol. Its IUPAC name is 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide;methanesulfonic acid.

Molecular Properties

Compound Name3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide;methanesulfonic acid
PubChem CID25235800
Molecular FormulaC22H28N4O9S2
Molecular Weight556.62 g/mol
Exact Mass556.13
IUPAC Name3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide;methanesulfonic acid
SMILESCCS(=O)(=O)c1ccc(Oc2cc(O[C@@H](C)CO)cc(C(=O)Nc3ccn(C)n3)c2)cn1.CS(=O)(=O)O
InChIInChI=1S/C21H24N4O6S.CH4O3S/c1-4-32(28,29)20-6-5-16(12-22-20)31-18-10-15(9-17(11-18)30-14(2)13-26)21(27)23-19-7-8-25(3)24-19;1-5(2,3)4/h5-12,14,26H,4,13H2,1-3H3,(H,23,24,27);1H3,(H,2,3,4)/t14-;/m0./s1
InChIKeyPIDNRTWDGDJKSQ-UQKRIMTDSA-N
XLogP1.92
TPSA187.01 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.62
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide;methanesulfonic acid?
The IUPAC name of 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide;methanesulfonic acid (CID 25235800) is 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide;methanesulfonic acid.
What is the SMILES notation for 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide;methanesulfonic acid?
The canonical SMILES for 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide;methanesulfonic acid is CCS(=O)(=O)c1ccc(Oc2cc(O[C@@H](C)CO)cc(C(=O)Nc3ccn(C)n3)c2)cn1.CS(=O)(=O)O.
What is the InChIKey of 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide;methanesulfonic acid?
The InChIKey is PIDNRTWDGDJKSQ-UQKRIMTDSA-N. The full InChI is InChI=1S/C21H24N4O6S.CH4O3S/c1-4-32(28,29)20-6-5-16(12-22-20)31-18-10-15(9-17(11-18)30-14(2)13-26)21(27)23-19-7-8-25(3)24-19;1-5(2,3)4/h5-12,14,26H,4,13H2,1-3H3,(H,23,24,27);1H3,(H,2,3,4)/t14-;/m0./s1.
What are the key properties of 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide;methanesulfonic acid?
3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide;methanesulfonic acid has a molecular weight of 556.62 g/mol, XLogP of 1.92, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide;methanesulfonic acid is sourced from PubChem (CID 25235800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).