N-[2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]ethyl]-2-fluorobenzamide

C18H17Cl2FN2O2S — CID 55974574

IUPACN-[2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]ethyl]-2-fluorobenzamide
SMILESCC(Sc1cc(Cl)ccc1Cl)C(=O)NCCNC(=O)c1ccccc1F
InChIInChI=1S/C18H17Cl2FN2O2S/c1-11(26-16-10-12(19)6-7-14(16)20)17(24)22-8-9-23-18(25)13-4-2-3-5-15(13)21/h2-7,10-11H,8-9H2,1H3,(H,22,24)(H,23,25)
InChIKeyLLMRYDVNQQLHGC-UHFFFAOYSA-N
MW415.32 g/mol
LogP4.16
Rot. Bonds7

About N-[2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]ethyl]-2-fluorobenzamide

N-[2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]ethyl]-2-fluorobenzamide (PubChem CID 55974574) has the molecular formula C18H17Cl2FN2O2S and a molecular weight of 415.32 g/mol. Its IUPAC name is N-[2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]ethyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]ethyl]-2-fluorobenzamide
PubChem CID55974574
Molecular FormulaC18H17Cl2FN2O2S
Molecular Weight415.32 g/mol
Exact Mass414.04
IUPAC NameN-[2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]ethyl]-2-fluorobenzamide
SMILESCC(Sc1cc(Cl)ccc1Cl)C(=O)NCCNC(=O)c1ccccc1F
InChIInChI=1S/C18H17Cl2FN2O2S/c1-11(26-16-10-12(19)6-7-14(16)20)17(24)22-8-9-23-18(25)13-4-2-3-5-15(13)21/h2-7,10-11H,8-9H2,1H3,(H,22,24)(H,23,25)
InChIKeyLLMRYDVNQQLHGC-UHFFFAOYSA-N
XLogP4.16
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminobutyl)-2-(2,5-dichlorophenyl)sulfanylpropanamide
CID 119497529
2-(2,5-dichlorophenyl)sulfanyl-N-(3-hydroxybutyl)propanamide
CID 111433355
N-[2-[(2-chlorobenzoyl)amino]ethyl]-2-fluorobenzamide
CID 108538189
N-[2-[2-[2-(2,5-dichlorophenyl)sulfanylacetyl]hydrazinyl]-2-oxoethyl]-2-fluorobenzamide
CID 24641164
2-(2,5-dichlorophenyl)sulfanyl-N-[2-(methylamino)propyl]propanamide;hydrochloride
CID 120830416
(2R)-2-(2,5-dichlorophenyl)sulfanyl-N-(furan-2-ylmethyl)propanamide
CID 7870521
N-[2-(2-aminopropanoylamino)ethyl]-2-fluorobenzamide;hydrochloride
CID 119299574
2-(2,5-dichlorophenyl)sulfanyl-N-(pyridin-4-ylmethyl)propanamide
CID 47051274
N-[2-(3-chlorophenyl)ethyl]-2-fluorobenzamide
CID 844160
2,5-dichloro-N-[2-[(2-methoxybenzoyl)amino]ethyl]benzamide
CID 108538079
2,5-dichloro-N-[2-[(2-hydroxybenzoyl)amino]ethyl]benzamide
CID 108540057
N-[2-(4-chlorophenyl)ethyl]-2-fluorobenzamide
CID 673830

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]ethyl]-2-fluorobenzamide?
The IUPAC name of N-[2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]ethyl]-2-fluorobenzamide (CID 55974574) is N-[2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]ethyl]-2-fluorobenzamide.
What is the SMILES notation for N-[2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]ethyl]-2-fluorobenzamide?
The canonical SMILES for N-[2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]ethyl]-2-fluorobenzamide is CC(Sc1cc(Cl)ccc1Cl)C(=O)NCCNC(=O)c1ccccc1F.
What is the InChIKey of N-[2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]ethyl]-2-fluorobenzamide?
The InChIKey is LLMRYDVNQQLHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2FN2O2S/c1-11(26-16-10-12(19)6-7-14(16)20)17(24)22-8-9-23-18(25)13-4-2-3-5-15(13)21/h2-7,10-11H,8-9H2,1H3,(H,22,24)(H,23,25).
What are the key properties of N-[2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]ethyl]-2-fluorobenzamide?
N-[2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]ethyl]-2-fluorobenzamide has a molecular weight of 415.32 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]ethyl]-2-fluorobenzamide is sourced from PubChem (CID 55974574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).