N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-[N-(dimethylsulfamoyl)anilino]acetamide

C19H23ClFN3O3S2 — CID 15991451

IUPACN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-[N-(dimethylsulfamoyl)anilino]acetamide
SMILESCN(C)S(=O)(=O)N(CC(=O)NCCSCc1c(F)cccc1Cl)c1ccccc1
InChIInChI=1S/C19H23ClFN3O3S2/c1-23(2)29(26,27)24(15-7-4-3-5-8-15)13-19(25)22-11-12-28-14-16-17(20)9-6-10-18(16)21/h3-10H,11-14H2,1-2H3,(H,22,25)
InChIKeySYEQKMGFVINHNA-UHFFFAOYSA-N
MW460.00 g/mol
LogP3.14
Rot. Bonds10

About N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-[N-(dimethylsulfamoyl)anilino]acetamide

N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-[N-(dimethylsulfamoyl)anilino]acetamide (PubChem CID 15991451) has the molecular formula C19H23ClFN3O3S2 and a molecular weight of 460.00 g/mol. Its IUPAC name is N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-[N-(dimethylsulfamoyl)anilino]acetamide.

Molecular Properties

Compound NameN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-[N-(dimethylsulfamoyl)anilino]acetamide
PubChem CID15991451
Molecular FormulaC19H23ClFN3O3S2
Molecular Weight460.00 g/mol
Exact Mass459.09
IUPAC NameN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-[N-(dimethylsulfamoyl)anilino]acetamide
SMILESCN(C)S(=O)(=O)N(CC(=O)NCCSCc1c(F)cccc1Cl)c1ccccc1
InChIInChI=1S/C19H23ClFN3O3S2/c1-23(2)29(26,27)24(15-7-4-3-5-8-15)13-19(25)22-11-12-28-14-16-17(20)9-6-10-18(16)21/h3-10H,11-14H2,1-2H3,(H,22,25)
InChIKeySYEQKMGFVINHNA-UHFFFAOYSA-N
XLogP3.14
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.00
LogP ≤ 53.14
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-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-[N-(dimethylsulfamoyl)anilino]acetamide?
The IUPAC name of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-[N-(dimethylsulfamoyl)anilino]acetamide (CID 15991451) is N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-[N-(dimethylsulfamoyl)anilino]acetamide.
What is the SMILES notation for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-[N-(dimethylsulfamoyl)anilino]acetamide?
The canonical SMILES for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-[N-(dimethylsulfamoyl)anilino]acetamide is CN(C)S(=O)(=O)N(CC(=O)NCCSCc1c(F)cccc1Cl)c1ccccc1.
What is the InChIKey of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-[N-(dimethylsulfamoyl)anilino]acetamide?
The InChIKey is SYEQKMGFVINHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFN3O3S2/c1-23(2)29(26,27)24(15-7-4-3-5-8-15)13-19(25)22-11-12-28-14-16-17(20)9-6-10-18(16)21/h3-10H,11-14H2,1-2H3,(H,22,25).
What are the key properties of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-[N-(dimethylsulfamoyl)anilino]acetamide?
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-[N-(dimethylsulfamoyl)anilino]acetamide has a molecular weight of 460.00 g/mol, XLogP of 3.14, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-[N-(dimethylsulfamoyl)anilino]acetamide is sourced from PubChem (CID 15991451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).