N-(4-acetylphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide

C22H21N3O4S — CID 5308845

IUPACN-(4-acetylphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide
SMILESCC(=O)c1ccc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3cccnc23)cc1
InChIInChI=1S/C22H21N3O4S/c1-15(26)16-9-11-18(12-10-16)24-22(27)19-7-4-14-25(19)30(28,29)20-8-2-5-17-6-3-13-23-21(17)20/h2-3,5-6,8-13,19H,4,7,14H2,1H3,(H,24,27)
InChIKeyXBUJVGJEUVYJGW-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.23
Rot. Bonds5

About N-(4-acetylphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide

N-(4-acetylphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide (PubChem CID 5308845) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is N-(4-acetylphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide
PubChem CID5308845
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC NameN-(4-acetylphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide
SMILESCC(=O)c1ccc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3cccnc23)cc1
InChIInChI=1S/C22H21N3O4S/c1-15(26)16-9-11-18(12-10-16)24-22(27)19-7-4-14-25(19)30(28,29)20-8-2-5-17-6-3-13-23-21(17)20/h2-3,5-6,8-13,19H,4,7,14H2,1H3,(H,24,27)
InChIKeyXBUJVGJEUVYJGW-UHFFFAOYSA-N
XLogP3.23
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-(4-acetylphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide (CID 5308845) is N-(4-acetylphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(4-acetylphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(4-acetylphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide is CC(=O)c1ccc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3cccnc23)cc1.
What is the InChIKey of N-(4-acetylphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is XBUJVGJEUVYJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-15(26)16-9-11-18(12-10-16)24-22(27)19-7-4-14-25(19)30(28,29)20-8-2-5-17-6-3-13-23-21(17)20/h2-3,5-6,8-13,19H,4,7,14H2,1H3,(H,24,27).
What are the key properties of N-(4-acetylphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide?
N-(4-acetylphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 423.49 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 5308845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).