N-[2-(4-cyanophenyl)ethyl]-2-[1-(2,3-dichlorophenyl)sulfonylpyrrolidin-2-yl]-N-methylacetamide

C22H23Cl2N3O3S — CID 69424060

IUPACN-[2-(4-cyanophenyl)ethyl]-2-[1-(2,3-dichlorophenyl)sulfonylpyrrolidin-2-yl]-N-methylacetamide
SMILESCN(CCc1ccc(C#N)cc1)C(=O)CC1CCCN1S(=O)(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C22H23Cl2N3O3S/c1-26(13-11-16-7-9-17(15-25)10-8-16)21(28)14-18-4-3-12-27(18)31(29,30)20-6-2-5-19(23)22(20)24/h2,5-10,18H,3-4,11-14H2,1H3
InChIKeyCKLBAYHYXPDRDV-UHFFFAOYSA-N
MW480.42 g/mol
LogP4.11
Rot. Bonds7

About N-[2-(4-cyanophenyl)ethyl]-2-[1-(2,3-dichlorophenyl)sulfonylpyrrolidin-2-yl]-N-methylacetamide

N-[2-(4-cyanophenyl)ethyl]-2-[1-(2,3-dichlorophenyl)sulfonylpyrrolidin-2-yl]-N-methylacetamide (PubChem CID 69424060) has the molecular formula C22H23Cl2N3O3S and a molecular weight of 480.42 g/mol. Its IUPAC name is N-[2-(4-cyanophenyl)ethyl]-2-[1-(2,3-dichlorophenyl)sulfonylpyrrolidin-2-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[2-(4-cyanophenyl)ethyl]-2-[1-(2,3-dichlorophenyl)sulfonylpyrrolidin-2-yl]-N-methylacetamide
PubChem CID69424060
Molecular FormulaC22H23Cl2N3O3S
Molecular Weight480.42 g/mol
Exact Mass479.08
IUPAC NameN-[2-(4-cyanophenyl)ethyl]-2-[1-(2,3-dichlorophenyl)sulfonylpyrrolidin-2-yl]-N-methylacetamide
SMILESCN(CCc1ccc(C#N)cc1)C(=O)CC1CCCN1S(=O)(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C22H23Cl2N3O3S/c1-26(13-11-16-7-9-17(15-25)10-8-16)21(28)14-18-4-3-12-27(18)31(29,30)20-6-2-5-19(23)22(20)24/h2,5-10,18H,3-4,11-14H2,1H3
InChIKeyCKLBAYHYXPDRDV-UHFFFAOYSA-N
XLogP4.11
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.42
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyanophenyl)ethyl]-2-[1-(2,3-dichlorophenyl)sulfonylpyrrolidin-2-yl]-N-methylacetamide?
The IUPAC name of N-[2-(4-cyanophenyl)ethyl]-2-[1-(2,3-dichlorophenyl)sulfonylpyrrolidin-2-yl]-N-methylacetamide (CID 69424060) is N-[2-(4-cyanophenyl)ethyl]-2-[1-(2,3-dichlorophenyl)sulfonylpyrrolidin-2-yl]-N-methylacetamide.
What is the SMILES notation for N-[2-(4-cyanophenyl)ethyl]-2-[1-(2,3-dichlorophenyl)sulfonylpyrrolidin-2-yl]-N-methylacetamide?
The canonical SMILES for N-[2-(4-cyanophenyl)ethyl]-2-[1-(2,3-dichlorophenyl)sulfonylpyrrolidin-2-yl]-N-methylacetamide is CN(CCc1ccc(C#N)cc1)C(=O)CC1CCCN1S(=O)(=O)c1cccc(Cl)c1Cl.
What is the InChIKey of N-[2-(4-cyanophenyl)ethyl]-2-[1-(2,3-dichlorophenyl)sulfonylpyrrolidin-2-yl]-N-methylacetamide?
The InChIKey is CKLBAYHYXPDRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O3S/c1-26(13-11-16-7-9-17(15-25)10-8-16)21(28)14-18-4-3-12-27(18)31(29,30)20-6-2-5-19(23)22(20)24/h2,5-10,18H,3-4,11-14H2,1H3.
What are the key properties of N-[2-(4-cyanophenyl)ethyl]-2-[1-(2,3-dichlorophenyl)sulfonylpyrrolidin-2-yl]-N-methylacetamide?
N-[2-(4-cyanophenyl)ethyl]-2-[1-(2,3-dichlorophenyl)sulfonylpyrrolidin-2-yl]-N-methylacetamide has a molecular weight of 480.42 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyanophenyl)ethyl]-2-[1-(2,3-dichlorophenyl)sulfonylpyrrolidin-2-yl]-N-methylacetamide is sourced from PubChem (CID 69424060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).