2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide

C21H20ClFN2O3S — CID 55727188

IUPAC2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide
SMILESCC(=O)c1ccc(SCC(=O)Nc2ccc(Cl)cc2C(=O)N2CCCC2)c(F)c1
InChIInChI=1S/C21H20ClFN2O3S/c1-13(26)14-4-7-19(17(23)10-14)29-12-20(27)24-18-6-5-15(22)11-16(18)21(28)25-8-2-3-9-25/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,24,27)
InChIKeyPKVFBFTWWOEXGG-UHFFFAOYSA-N
MW434.92 g/mol
LogP4.65
Rot. Bonds6

About 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide

2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide (PubChem CID 55727188) has the molecular formula C21H20ClFN2O3S and a molecular weight of 434.92 g/mol. Its IUPAC name is 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide
PubChem CID55727188
Molecular FormulaC21H20ClFN2O3S
Molecular Weight434.92 g/mol
Exact Mass434.09
IUPAC Name2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide
SMILESCC(=O)c1ccc(SCC(=O)Nc2ccc(Cl)cc2C(=O)N2CCCC2)c(F)c1
InChIInChI=1S/C21H20ClFN2O3S/c1-13(26)14-4-7-19(17(23)10-14)29-12-20(27)24-18-6-5-15(22)11-16(18)21(28)25-8-2-3-9-25/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,24,27)
InChIKeyPKVFBFTWWOEXGG-UHFFFAOYSA-N
XLogP4.65
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide?
The IUPAC name of 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide (CID 55727188) is 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide.
What is the SMILES notation for 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide?
The canonical SMILES for 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide is CC(=O)c1ccc(SCC(=O)Nc2ccc(Cl)cc2C(=O)N2CCCC2)c(F)c1.
What is the InChIKey of 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide?
The InChIKey is PKVFBFTWWOEXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O3S/c1-13(26)14-4-7-19(17(23)10-14)29-12-20(27)24-18-6-5-15(22)11-16(18)21(28)25-8-2-3-9-25/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,24,27).
What are the key properties of 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide?
2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide has a molecular weight of 434.92 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide is sourced from PubChem (CID 55727188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).