[4-[[2-(2,3,4,5,6-pentachlorophenoxy)acetyl]amino]phenyl]sulfonyl-pyridin-2-ylazanide

C19H11Cl5N3O4S- — CID 4052450

IUPAC[4-[[2-(2,3,4,5,6-pentachlorophenoxy)acetyl]amino]phenyl]sulfonyl-pyridin-2-ylazanide
SMILESO=C(COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1
InChIInChI=1S/C19H12Cl5N3O4S/c20-14-15(21)17(23)19(18(24)16(14)22)31-9-13(28)26-10-4-6-11(7-5-10)32(29,30)27-12-3-1-2-8-25-12/h1-8H,9H2,(H2,25,26,27,28)/p-1
InChIKeyKJKLOSUSPDHFIR-UHFFFAOYSA-M
MW554.65 g/mol
LogP6.76
Rot. Bonds7

About [4-[[2-(2,3,4,5,6-pentachlorophenoxy)acetyl]amino]phenyl]sulfonyl-pyridin-2-ylazanide

[4-[[2-(2,3,4,5,6-pentachlorophenoxy)acetyl]amino]phenyl]sulfonyl-pyridin-2-ylazanide (PubChem CID 4052450) has the molecular formula C19H11Cl5N3O4S- and a molecular weight of 554.65 g/mol. Its IUPAC name is [4-[[2-(2,3,4,5,6-pentachlorophenoxy)acetyl]amino]phenyl]sulfonyl-pyridin-2-ylazanide.

Molecular Properties

Compound Name[4-[[2-(2,3,4,5,6-pentachlorophenoxy)acetyl]amino]phenyl]sulfonyl-pyridin-2-ylazanide
PubChem CID4052450
Molecular FormulaC19H11Cl5N3O4S-
Molecular Weight554.65 g/mol
Exact Mass551.89
IUPAC Name[4-[[2-(2,3,4,5,6-pentachlorophenoxy)acetyl]amino]phenyl]sulfonyl-pyridin-2-ylazanide
SMILESO=C(COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1
InChIInChI=1S/C19H12Cl5N3O4S/c20-14-15(21)17(23)19(18(24)16(14)22)31-9-13(28)26-10-4-6-11(7-5-10)32(29,30)27-12-3-1-2-8-25-12/h1-8H,9H2,(H2,25,26,27,28)/p-1
InChIKeyKJKLOSUSPDHFIR-UHFFFAOYSA-M
XLogP6.76
TPSA99.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.65
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

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2-(4-methoxyphenoxy)-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide
CID 1078187
2-(2,6-dimethylphenoxy)-N-(4-methylsulfonylphenyl)acetamide
CID 26239214
2-phenoxy-N-[4-(phenylsulfamoyl)phenyl]acetamide
CID 5157338
2-methoxy-N-(4-pyridin-2-ylphenyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of [4-[[2-(2,3,4,5,6-pentachlorophenoxy)acetyl]amino]phenyl]sulfonyl-pyridin-2-ylazanide?
The IUPAC name of [4-[[2-(2,3,4,5,6-pentachlorophenoxy)acetyl]amino]phenyl]sulfonyl-pyridin-2-ylazanide (CID 4052450) is [4-[[2-(2,3,4,5,6-pentachlorophenoxy)acetyl]amino]phenyl]sulfonyl-pyridin-2-ylazanide.
What is the SMILES notation for [4-[[2-(2,3,4,5,6-pentachlorophenoxy)acetyl]amino]phenyl]sulfonyl-pyridin-2-ylazanide?
The canonical SMILES for [4-[[2-(2,3,4,5,6-pentachlorophenoxy)acetyl]amino]phenyl]sulfonyl-pyridin-2-ylazanide is O=C(COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1.
What is the InChIKey of [4-[[2-(2,3,4,5,6-pentachlorophenoxy)acetyl]amino]phenyl]sulfonyl-pyridin-2-ylazanide?
The InChIKey is KJKLOSUSPDHFIR-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H12Cl5N3O4S/c20-14-15(21)17(23)19(18(24)16(14)22)31-9-13(28)26-10-4-6-11(7-5-10)32(29,30)27-12-3-1-2-8-25-12/h1-8H,9H2,(H2,25,26,27,28)/p-1.
What are the key properties of [4-[[2-(2,3,4,5,6-pentachlorophenoxy)acetyl]amino]phenyl]sulfonyl-pyridin-2-ylazanide?
[4-[[2-(2,3,4,5,6-pentachlorophenoxy)acetyl]amino]phenyl]sulfonyl-pyridin-2-ylazanide has a molecular weight of 554.65 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(2,3,4,5,6-pentachlorophenoxy)acetyl]amino]phenyl]sulfonyl-pyridin-2-ylazanide is sourced from PubChem (CID 4052450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).