N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide

C18H20ClFN2O3S2 — CID 3142633

IUPACN-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCSCc1ccccc1Cl)c1ccc(F)cc1
InChIInChI=1S/C18H20ClFN2O3S2/c1-27(24,25)22(16-8-6-15(20)7-9-16)12-18(23)21-10-11-26-13-14-4-2-3-5-17(14)19/h2-9H,10-13H2,1H3,(H,21,23)
InChIKeySLIPCHHCIZOGKB-UHFFFAOYSA-N
MW430.95 g/mol
LogP3.29
Rot. Bonds9

About N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide

N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide (PubChem CID 3142633) has the molecular formula C18H20ClFN2O3S2 and a molecular weight of 430.95 g/mol. Its IUPAC name is N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide
PubChem CID3142633
Molecular FormulaC18H20ClFN2O3S2
Molecular Weight430.95 g/mol
Exact Mass430.06
IUPAC NameN-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCSCc1ccccc1Cl)c1ccc(F)cc1
InChIInChI=1S/C18H20ClFN2O3S2/c1-27(24,25)22(16-8-6-15(20)7-9-16)12-18(23)21-10-11-26-13-14-4-2-3-5-17(14)19/h2-9H,10-13H2,1H3,(H,21,23)
InChIKeySLIPCHHCIZOGKB-UHFFFAOYSA-N
XLogP3.29
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.95
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide (CID 3142633) is N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide is CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1Cl)c1ccc(F)cc1.
What is the InChIKey of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide?
The InChIKey is SLIPCHHCIZOGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2O3S2/c1-27(24,25)22(16-8-6-15(20)7-9-16)12-18(23)21-10-11-26-13-14-4-2-3-5-17(14)19/h2-9H,10-13H2,1H3,(H,21,23).
What are the key properties of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide?
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide has a molecular weight of 430.95 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 3142633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).