2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide

C22H22FN3O3S2 — CID 2240402

IUPAC2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide
SMILESCc1ccc(N(CC(=O)NCCSc2ccccn2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H22FN3O3S2/c1-17-5-9-19(10-6-17)26(31(28,29)20-11-7-18(23)8-12-20)16-21(27)24-14-15-30-22-4-2-3-13-25-22/h2-13H,14-16H2,1H3,(H,24,27)
InChIKeyJIEIXLQOUGETOP-UHFFFAOYSA-N
MW459.57 g/mol
LogP3.63
Rot. Bonds9

About 2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide

2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide (PubChem CID 2240402) has the molecular formula C22H22FN3O3S2 and a molecular weight of 459.57 g/mol. Its IUPAC name is 2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide.

Molecular Properties

Compound Name2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide
PubChem CID2240402
Molecular FormulaC22H22FN3O3S2
Molecular Weight459.57 g/mol
Exact Mass459.11
IUPAC Name2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide
SMILESCc1ccc(N(CC(=O)NCCSc2ccccn2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H22FN3O3S2/c1-17-5-9-19(10-6-17)26(31(28,29)20-11-7-18(23)8-12-20)16-21(27)24-14-15-30-22-4-2-3-13-25-22/h2-13H,14-16H2,1H3,(H,24,27)
InChIKeyJIEIXLQOUGETOP-UHFFFAOYSA-N
XLogP3.63
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide?
The IUPAC name of 2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide (CID 2240402) is 2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide.
What is the SMILES notation for 2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide?
The canonical SMILES for 2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide is Cc1ccc(N(CC(=O)NCCSc2ccccn2)S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide?
The InChIKey is JIEIXLQOUGETOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3S2/c1-17-5-9-19(10-6-17)26(31(28,29)20-11-7-18(23)8-12-20)16-21(27)24-14-15-30-22-4-2-3-13-25-22/h2-13H,14-16H2,1H3,(H,24,27).
What are the key properties of 2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide?
2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide has a molecular weight of 459.57 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide is sourced from PubChem (CID 2240402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).