2-(3-cyanoquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide

C22H20N4O3S2 — CID 652021

IUPAC2-(3-cyanoquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESN#Cc1cc2ccccc2nc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C22H20N4O3S2/c23-14-17-13-16-5-1-2-6-20(16)25-22(17)30-15-21(27)24-18-7-9-19(10-8-18)31(28,29)26-11-3-4-12-26/h1-2,5-10,13H,3-4,11-12,15H2,(H,24,27)
InChIKeyJYROFZXQWLDZEN-UHFFFAOYSA-N
MW452.56 g/mol
LogP3.62
Rot. Bonds6

About 2-(3-cyanoquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide

2-(3-cyanoquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 652021) has the molecular formula C22H20N4O3S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-(3-cyanoquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-(3-cyanoquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID652021
Molecular FormulaC22H20N4O3S2
Molecular Weight452.56 g/mol
Exact Mass452.10
IUPAC Name2-(3-cyanoquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESN#Cc1cc2ccccc2nc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C22H20N4O3S2/c23-14-17-13-16-5-1-2-6-20(16)25-22(17)30-15-21(27)24-18-7-9-19(10-8-18)31(28,29)26-11-3-4-12-26/h1-2,5-10,13H,3-4,11-12,15H2,(H,24,27)
InChIKeyJYROFZXQWLDZEN-UHFFFAOYSA-N
XLogP3.62
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanoquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-(3-cyanoquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 652021) is 2-(3-cyanoquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-(3-cyanoquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-(3-cyanoquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is N#Cc1cc2ccccc2nc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 2-(3-cyanoquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is JYROFZXQWLDZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S2/c23-14-17-13-16-5-1-2-6-20(16)25-22(17)30-15-21(27)24-18-7-9-19(10-8-18)31(28,29)26-11-3-4-12-26/h1-2,5-10,13H,3-4,11-12,15H2,(H,24,27).
What are the key properties of 2-(3-cyanoquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
2-(3-cyanoquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 452.56 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanoquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 652021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).