(2E)-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclohexyloxyimino-N-(1-methylpyrazol-3-yl)acetamide

C19H23ClN4O4S — CID 59745098

IUPAC(2E)-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclohexyloxyimino-N-(1-methylpyrazol-3-yl)acetamide
SMILESCn1ccc(NC(=O)/C(=N/OC2CCCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)n1
InChIInChI=1S/C19H23ClN4O4S/c1-24-11-10-17(22-24)21-19(25)18(23-28-14-6-4-3-5-7-14)13-8-9-16(15(20)12-13)29(2,26)27/h8-12,14H,3-7H2,1-2H3,(H,21,22,25)/b23-18+
InChIKeyYTMXHEWZERMVLV-PTGBLXJZSA-N
MW438.94 g/mol
LogP3.17
Rot. Bonds6

About (2E)-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclohexyloxyimino-N-(1-methylpyrazol-3-yl)acetamide

(2E)-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclohexyloxyimino-N-(1-methylpyrazol-3-yl)acetamide (PubChem CID 59745098) has the molecular formula C19H23ClN4O4S and a molecular weight of 438.94 g/mol. Its IUPAC name is (2E)-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclohexyloxyimino-N-(1-methylpyrazol-3-yl)acetamide.

Molecular Properties

Compound Name(2E)-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclohexyloxyimino-N-(1-methylpyrazol-3-yl)acetamide
PubChem CID59745098
Molecular FormulaC19H23ClN4O4S
Molecular Weight438.94 g/mol
Exact Mass438.11
IUPAC Name(2E)-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclohexyloxyimino-N-(1-methylpyrazol-3-yl)acetamide
SMILESCn1ccc(NC(=O)/C(=N/OC2CCCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)n1
InChIInChI=1S/C19H23ClN4O4S/c1-24-11-10-17(22-24)21-19(25)18(23-28-14-6-4-3-5-7-14)13-8-9-16(15(20)12-13)29(2,26)27/h8-12,14H,3-7H2,1-2H3,(H,21,22,25)/b23-18+
InChIKeyYTMXHEWZERMVLV-PTGBLXJZSA-N
XLogP3.17
TPSA102.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.94
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclohexyloxyimino-N-(1-methylpyrazol-3-yl)acetamide?
The IUPAC name of (2E)-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclohexyloxyimino-N-(1-methylpyrazol-3-yl)acetamide (CID 59745098) is (2E)-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclohexyloxyimino-N-(1-methylpyrazol-3-yl)acetamide.
What is the SMILES notation for (2E)-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclohexyloxyimino-N-(1-methylpyrazol-3-yl)acetamide?
The canonical SMILES for (2E)-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclohexyloxyimino-N-(1-methylpyrazol-3-yl)acetamide is Cn1ccc(NC(=O)/C(=N/OC2CCCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)n1.
What is the InChIKey of (2E)-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclohexyloxyimino-N-(1-methylpyrazol-3-yl)acetamide?
The InChIKey is YTMXHEWZERMVLV-PTGBLXJZSA-N. The full InChI is InChI=1S/C19H23ClN4O4S/c1-24-11-10-17(22-24)21-19(25)18(23-28-14-6-4-3-5-7-14)13-8-9-16(15(20)12-13)29(2,26)27/h8-12,14H,3-7H2,1-2H3,(H,21,22,25)/b23-18+.
What are the key properties of (2E)-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclohexyloxyimino-N-(1-methylpyrazol-3-yl)acetamide?
(2E)-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclohexyloxyimino-N-(1-methylpyrazol-3-yl)acetamide has a molecular weight of 438.94 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclohexyloxyimino-N-(1-methylpyrazol-3-yl)acetamide is sourced from PubChem (CID 59745098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).