2-(4-chlorophenyl)-N-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]acetamide

C25H21ClN4O3S — CID 23099331

IUPAC2-(4-chlorophenyl)-N-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]acetamide
SMILESO=C(CSc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1)NC1=NN(c2ccccc2)C(=O)C1
InChIInChI=1S/C25H21ClN4O3S/c26-18-8-6-17(7-9-18)14-23(31)27-19-10-12-21(13-11-19)34-16-24(32)28-22-15-25(33)30(29-22)20-4-2-1-3-5-20/h1-13H,14-16H2,(H,27,31)(H,28,29,32)
InChIKeyJQMSXXNHGUULIG-UHFFFAOYSA-N
MW492.99 g/mol
LogP4.48
Rot. Bonds7

About 2-(4-chlorophenyl)-N-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]acetamide

2-(4-chlorophenyl)-N-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]acetamide (PubChem CID 23099331) has the molecular formula C25H21ClN4O3S and a molecular weight of 492.99 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]acetamide
PubChem CID23099331
Molecular FormulaC25H21ClN4O3S
Molecular Weight492.99 g/mol
Exact Mass492.10
IUPAC Name2-(4-chlorophenyl)-N-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]acetamide
SMILESO=C(CSc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1)NC1=NN(c2ccccc2)C(=O)C1
InChIInChI=1S/C25H21ClN4O3S/c26-18-8-6-17(7-9-18)14-23(31)27-19-10-12-21(13-11-19)34-16-24(32)28-22-15-25(33)30(29-22)20-4-2-1-3-5-20/h1-13H,14-16H2,(H,27,31)(H,28,29,32)
InChIKeyJQMSXXNHGUULIG-UHFFFAOYSA-N
XLogP4.48
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.99
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_5_B(4)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2-anilino-2-oxoethyl)sulfanylphenyl]-2-(4-chlorophenyl)acetamide
CID 22775721
N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712673
N-[4-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide
CID 22781801
N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19713469
2-(4-chlorophenyl)-N-[4-[2-(2-chlorophenyl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 22779193
2-[(4-methylphenyl)methylsulfanyl]-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide
CID 17341604
2-(4-chlorophenyl)-N-[4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]acetamide
CID 22783162
N-(4-chlorophenyl)-2-naphthalen-2-ylsulfanylacetamide
CID 4560101
N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-thiophen-2-ylacetamide
CID 17341539
N-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19714267
2-(1H-benzimidazol-2-ylsulfanyl)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide
CID 25020985
N-methyl-2-[4-[(2-phenylsulfanylacetyl)amino]phenyl]acetamide
CID 134062919

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]acetamide (CID 23099331) is 2-(4-chlorophenyl)-N-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]acetamide is O=C(CSc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1)NC1=NN(c2ccccc2)C(=O)C1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]acetamide?
The InChIKey is JQMSXXNHGUULIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O3S/c26-18-8-6-17(7-9-18)14-23(31)27-19-10-12-21(13-11-19)34-16-24(32)28-22-15-25(33)30(29-22)20-4-2-1-3-5-20/h1-13H,14-16H2,(H,27,31)(H,28,29,32).
What are the key properties of 2-(4-chlorophenyl)-N-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]acetamide?
2-(4-chlorophenyl)-N-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]acetamide has a molecular weight of 492.99 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]acetamide is sourced from PubChem (CID 23099331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).