2,2-dichloro-N-[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]acetamide;phenylmethanesulfonic acid

C23H17Cl4N3O5S — CID 158697376

IUPAC2,2-dichloro-N-[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]acetamide;phenylmethanesulfonic acid
SMILESO=C(Nc1ccnc(-c2cc(-c3c(Cl)cccc3Cl)no2)c1)C(Cl)Cl.O=S(=O)(O)Cc1ccccc1
InChIInChI=1S/C16H9Cl4N3O2.C7H8O3S/c17-9-2-1-3-10(18)14(9)12-7-13(25-23-12)11-6-8(4-5-21-11)22-16(24)15(19)20;8-11(9,10)6-7-4-2-1-3-5-7/h1-7,15H,(H,21,22,24);1-5H,6H2,(H,8,9,10)
InChIKeyIHCRLUDHPKKZKH-UHFFFAOYSA-N
MW589.28 g/mol
LogP6.53
Rot. Bonds6

About 2,2-dichloro-N-[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]acetamide;phenylmethanesulfonic acid

2,2-dichloro-N-[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]acetamide;phenylmethanesulfonic acid (PubChem CID 158697376) has the molecular formula C23H17Cl4N3O5S and a molecular weight of 589.28 g/mol. Its IUPAC name is 2,2-dichloro-N-[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]acetamide;phenylmethanesulfonic acid.

Molecular Properties

Compound Name2,2-dichloro-N-[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]acetamide;phenylmethanesulfonic acid
PubChem CID158697376
Molecular FormulaC23H17Cl4N3O5S
Molecular Weight589.28 g/mol
Exact Mass586.96
IUPAC Name2,2-dichloro-N-[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]acetamide;phenylmethanesulfonic acid
SMILESO=C(Nc1ccnc(-c2cc(-c3c(Cl)cccc3Cl)no2)c1)C(Cl)Cl.O=S(=O)(O)Cc1ccccc1
InChIInChI=1S/C16H9Cl4N3O2.C7H8O3S/c17-9-2-1-3-10(18)14(9)12-7-13(25-23-12)11-6-8(4-5-21-11)22-16(24)15(19)20;8-11(9,10)6-7-4-2-1-3-5-7/h1-7,15H,(H,21,22,24);1-5H,6H2,(H,8,9,10)
InChIKeyIHCRLUDHPKKZKH-UHFFFAOYSA-N
XLogP6.53
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.28
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]acetamide;phenylmethanesulfonic acid?
The IUPAC name of 2,2-dichloro-N-[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]acetamide;phenylmethanesulfonic acid (CID 158697376) is 2,2-dichloro-N-[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]acetamide;phenylmethanesulfonic acid.
What is the SMILES notation for 2,2-dichloro-N-[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]acetamide;phenylmethanesulfonic acid?
The canonical SMILES for 2,2-dichloro-N-[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]acetamide;phenylmethanesulfonic acid is O=C(Nc1ccnc(-c2cc(-c3c(Cl)cccc3Cl)no2)c1)C(Cl)Cl.O=S(=O)(O)Cc1ccccc1.
What is the InChIKey of 2,2-dichloro-N-[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]acetamide;phenylmethanesulfonic acid?
The InChIKey is IHCRLUDHPKKZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl4N3O2.C7H8O3S/c17-9-2-1-3-10(18)14(9)12-7-13(25-23-12)11-6-8(4-5-21-11)22-16(24)15(19)20;8-11(9,10)6-7-4-2-1-3-5-7/h1-7,15H,(H,21,22,24);1-5H,6H2,(H,8,9,10).
What are the key properties of 2,2-dichloro-N-[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]acetamide;phenylmethanesulfonic acid?
2,2-dichloro-N-[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]acetamide;phenylmethanesulfonic acid has a molecular weight of 589.28 g/mol, XLogP of 6.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]acetamide;phenylmethanesulfonic acid is sourced from PubChem (CID 158697376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).