N-(3-chloro-4-fluorophenyl)-3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanamide

C19H16ClFN2O3S — CID 2979788

IUPACN-(3-chloro-4-fluorophenyl)-3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanamide
SMILESO=C(CCSC1CC(=O)N(c2ccccc2)C1=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H16ClFN2O3S/c20-14-10-12(6-7-15(14)21)22-17(24)8-9-27-16-11-18(25)23(19(16)26)13-4-2-1-3-5-13/h1-7,10,16H,8-9,11H2,(H,22,24)
InChIKeyFRYPKFQTMNXYSJ-UHFFFAOYSA-N
MW406.87 g/mol
LogP3.87
Rot. Bonds6

About N-(3-chloro-4-fluorophenyl)-3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanamide

N-(3-chloro-4-fluorophenyl)-3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanamide (PubChem CID 2979788) has the molecular formula C19H16ClFN2O3S and a molecular weight of 406.87 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanamide
PubChem CID2979788
Molecular FormulaC19H16ClFN2O3S
Molecular Weight406.87 g/mol
Exact Mass406.06
IUPAC NameN-(3-chloro-4-fluorophenyl)-3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanamide
SMILESO=C(CCSC1CC(=O)N(c2ccccc2)C1=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H16ClFN2O3S/c20-14-10-12(6-7-15(14)21)22-17(24)8-9-27-16-11-18(25)23(19(16)26)13-4-2-1-3-5-13/h1-7,10,16H,8-9,11H2,(H,22,24)
InChIKeyFRYPKFQTMNXYSJ-UHFFFAOYSA-N
XLogP3.87
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanamide (CID 2979788) is N-(3-chloro-4-fluorophenyl)-3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanamide is O=C(CCSC1CC(=O)N(c2ccccc2)C1=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanamide?
The InChIKey is FRYPKFQTMNXYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2O3S/c20-14-10-12(6-7-15(14)21)22-17(24)8-9-27-16-11-18(25)23(19(16)26)13-4-2-1-3-5-13/h1-7,10,16H,8-9,11H2,(H,22,24).
What are the key properties of N-(3-chloro-4-fluorophenyl)-3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanamide?
N-(3-chloro-4-fluorophenyl)-3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanamide has a molecular weight of 406.87 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanamide is sourced from PubChem (CID 2979788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).