[5-[[3-(4-ethylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]pyrazin-2-yl]-methylphosphinic acid

C23H26N3O7PS — CID 58528815

IUPAC[5-[[3-(4-ethylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]pyrazin-2-yl]-methylphosphinic acid
SMILESCCS(=O)(=O)c1ccc(Oc2cc(OC(C)C)cc(C(=O)Nc3cnc(P(C)(=O)O)cn3)c2)cc1
InChIInChI=1S/C23H26N3O7PS/c1-5-35(30,31)20-8-6-17(7-9-20)33-19-11-16(10-18(12-19)32-15(2)3)23(27)26-21-13-25-22(14-24-21)34(4,28)29/h6-15H,5H2,1-4H3,(H,28,29)(H,24,26,27)
InChIKeyZVHNRZPVOIKBCW-UHFFFAOYSA-N
MW519.52 g/mol
LogP3.63
Rot. Bonds9

About [5-[[3-(4-ethylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]pyrazin-2-yl]-methylphosphinic acid

[5-[[3-(4-ethylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]pyrazin-2-yl]-methylphosphinic acid (PubChem CID 58528815) has the molecular formula C23H26N3O7PS and a molecular weight of 519.52 g/mol. Its IUPAC name is [5-[[3-(4-ethylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]pyrazin-2-yl]-methylphosphinic acid.

Molecular Properties

Compound Name[5-[[3-(4-ethylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]pyrazin-2-yl]-methylphosphinic acid
PubChem CID58528815
Molecular FormulaC23H26N3O7PS
Molecular Weight519.52 g/mol
Exact Mass519.12
IUPAC Name[5-[[3-(4-ethylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]pyrazin-2-yl]-methylphosphinic acid
SMILESCCS(=O)(=O)c1ccc(Oc2cc(OC(C)C)cc(C(=O)Nc3cnc(P(C)(=O)O)cn3)c2)cc1
InChIInChI=1S/C23H26N3O7PS/c1-5-35(30,31)20-8-6-17(7-9-20)33-19-11-16(10-18(12-19)32-15(2)3)23(27)26-21-13-25-22(14-24-21)34(4,28)29/h6-15H,5H2,1-4H3,(H,28,29)(H,24,26,27)
InChIKeyZVHNRZPVOIKBCW-UHFFFAOYSA-N
XLogP3.63
TPSA144.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.52
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(5-methyl-2-pyridinyl)-3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzamide
CID 73350645
[4-[3-propan-2-yloxy-5-(pyrazin-2-ylcarbamoyl)phenoxy]phenyl]phosphonic acid
CID 118041305
N-[5-[[ethoxy(methyl)phosphoryl]methyl]pyrazin-2-yl]-3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide
CID 58266122
3-(4-ethylsulfonylphenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-propan-2-ylpyrazol-3-yl)benzamide
CID 11525987
[4-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-propan-2-yloxyphenoxy]phenyl]phosphonic acid
CID 58528963
[5-[[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]-1,3,4-thiadiazol-2-yl]phosphonic acid
CID 58528873
[2-[[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]phosphonic acid
CID 25192862
6-[[2-(4-ethylsulfonylphenoxy)-6-[(2R)-1-methoxypropan-2-yl]oxypyridine-4-carbonyl]amino]pyridine-3-carboxylic acid
CID 67489750
3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-pyridin-2-ylbenzamide
CID 59811559
3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(2H-triazol-4-yl)benzamide
CID 23093083
3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1,2-oxazol-3-yl)benzamide
CID 59811578
3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(1,2,5-thiadiazol-3-yl)benzamide
CID 59811571

Frequently Asked Questions

What is the IUPAC name of [5-[[3-(4-ethylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]pyrazin-2-yl]-methylphosphinic acid?
The IUPAC name of [5-[[3-(4-ethylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]pyrazin-2-yl]-methylphosphinic acid (CID 58528815) is [5-[[3-(4-ethylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]pyrazin-2-yl]-methylphosphinic acid.
What is the SMILES notation for [5-[[3-(4-ethylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]pyrazin-2-yl]-methylphosphinic acid?
The canonical SMILES for [5-[[3-(4-ethylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]pyrazin-2-yl]-methylphosphinic acid is CCS(=O)(=O)c1ccc(Oc2cc(OC(C)C)cc(C(=O)Nc3cnc(P(C)(=O)O)cn3)c2)cc1.
What is the InChIKey of [5-[[3-(4-ethylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]pyrazin-2-yl]-methylphosphinic acid?
The InChIKey is ZVHNRZPVOIKBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N3O7PS/c1-5-35(30,31)20-8-6-17(7-9-20)33-19-11-16(10-18(12-19)32-15(2)3)23(27)26-21-13-25-22(14-24-21)34(4,28)29/h6-15H,5H2,1-4H3,(H,28,29)(H,24,26,27).
What are the key properties of [5-[[3-(4-ethylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]pyrazin-2-yl]-methylphosphinic acid?
[5-[[3-(4-ethylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]pyrazin-2-yl]-methylphosphinic acid has a molecular weight of 519.52 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[3-(4-ethylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]pyrazin-2-yl]-methylphosphinic acid is sourced from PubChem (CID 58528815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).