N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide

C19H20FN3O3S2 — CID 17467467

IUPACN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide
SMILESCN(CC(=O)NCCSCc1ccccc1C#N)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H20FN3O3S2/c1-23(28(25,26)18-8-6-17(20)7-9-18)13-19(24)22-10-11-27-14-16-5-3-2-4-15(16)12-21/h2-9H,10-11,13-14H2,1H3,(H,22,24)
InChIKeyYGIGLMHZXOKMQE-UHFFFAOYSA-N
MW421.52 g/mol
LogP2.37
Rot. Bonds9

About N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide

N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide (PubChem CID 17467467) has the molecular formula C19H20FN3O3S2 and a molecular weight of 421.52 g/mol. Its IUPAC name is N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide.

Molecular Properties

Compound NameN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide
PubChem CID17467467
Molecular FormulaC19H20FN3O3S2
Molecular Weight421.52 g/mol
Exact Mass421.09
IUPAC NameN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide
SMILESCN(CC(=O)NCCSCc1ccccc1C#N)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H20FN3O3S2/c1-23(28(25,26)18-8-6-17(20)7-9-18)13-19(24)22-10-11-27-14-16-5-3-2-4-15(16)12-21/h2-9H,10-11,13-14H2,1H3,(H,22,24)
InChIKeyYGIGLMHZXOKMQE-UHFFFAOYSA-N
XLogP2.37
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 52.37
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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Related Compounds

N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 24548844
2-[(4-fluorophenyl)sulfonyl-methylamino]-N-(2-phenylsulfanylethyl)acetamide
CID 9483045
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-[4-(diethylsulfamoyl)phenyl]propanamide
CID 46448957
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[methyl-[(1R)-1-phenylethyl]amino]acetamide
CID 51565788
2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 30272225
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 8757103
2-[(4-cyanophenyl)sulfonyl-methylamino]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]acetamide
CID 46541498
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(2-hydroxyphenyl)propanamide
CID 46653285
4-(dimethylsulfamoyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide
CID 51196852
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(diethylsulfamoyl)benzamide
CID 24548866
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-phenylsulfanylacetamide
CID 8757140
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide
CID 100718307

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide?
The IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide (CID 17467467) is N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide.
What is the SMILES notation for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide?
The canonical SMILES for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide is CN(CC(=O)NCCSCc1ccccc1C#N)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide?
The InChIKey is YGIGLMHZXOKMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O3S2/c1-23(28(25,26)18-8-6-17(20)7-9-18)13-19(24)22-10-11-27-14-16-5-3-2-4-15(16)12-21/h2-9H,10-11,13-14H2,1H3,(H,22,24).
What are the key properties of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide?
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide has a molecular weight of 421.52 g/mol, XLogP of 2.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide is sourced from PubChem (CID 17467467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).