N-[1-[(3-cyanophenyl)methyl]-5-oxo-2H-pyrrol-4-yl]-2-phenylethanesulfonamide

C20H19N3O3S — CID 57056283

IUPACN-[1-[(3-cyanophenyl)methyl]-5-oxo-2H-pyrrol-4-yl]-2-phenylethanesulfonamide
SMILESN#Cc1cccc(CN2CC=C(NS(=O)(=O)CCc3ccccc3)C2=O)c1
InChIInChI=1S/C20H19N3O3S/c21-14-17-7-4-8-18(13-17)15-23-11-9-19(20(23)24)22-27(25,26)12-10-16-5-2-1-3-6-16/h1-9,13,22H,10-12,15H2
InChIKeyADBDSNURMOQZLK-UHFFFAOYSA-N
MW381.46 g/mol
LogP1.95
Rot. Bonds7

About N-[1-[(3-cyanophenyl)methyl]-5-oxo-2H-pyrrol-4-yl]-2-phenylethanesulfonamide

N-[1-[(3-cyanophenyl)methyl]-5-oxo-2H-pyrrol-4-yl]-2-phenylethanesulfonamide (PubChem CID 57056283) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is N-[1-[(3-cyanophenyl)methyl]-5-oxo-2H-pyrrol-4-yl]-2-phenylethanesulfonamide.

Molecular Properties

Compound NameN-[1-[(3-cyanophenyl)methyl]-5-oxo-2H-pyrrol-4-yl]-2-phenylethanesulfonamide
PubChem CID57056283
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC NameN-[1-[(3-cyanophenyl)methyl]-5-oxo-2H-pyrrol-4-yl]-2-phenylethanesulfonamide
SMILESN#Cc1cccc(CN2CC=C(NS(=O)(=O)CCc3ccccc3)C2=O)c1
InChIInChI=1S/C20H19N3O3S/c21-14-17-7-4-8-18(13-17)15-23-11-9-19(20(23)24)22-27(25,26)12-10-16-5-2-1-3-6-16/h1-9,13,22H,10-12,15H2
InChIKeyADBDSNURMOQZLK-UHFFFAOYSA-N
XLogP1.95
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-cyanophenyl)methyl]-5-oxo-2H-pyrrol-4-yl]-2-phenylethanesulfonamide?
The IUPAC name of N-[1-[(3-cyanophenyl)methyl]-5-oxo-2H-pyrrol-4-yl]-2-phenylethanesulfonamide (CID 57056283) is N-[1-[(3-cyanophenyl)methyl]-5-oxo-2H-pyrrol-4-yl]-2-phenylethanesulfonamide.
What is the SMILES notation for N-[1-[(3-cyanophenyl)methyl]-5-oxo-2H-pyrrol-4-yl]-2-phenylethanesulfonamide?
The canonical SMILES for N-[1-[(3-cyanophenyl)methyl]-5-oxo-2H-pyrrol-4-yl]-2-phenylethanesulfonamide is N#Cc1cccc(CN2CC=C(NS(=O)(=O)CCc3ccccc3)C2=O)c1.
What is the InChIKey of N-[1-[(3-cyanophenyl)methyl]-5-oxo-2H-pyrrol-4-yl]-2-phenylethanesulfonamide?
The InChIKey is ADBDSNURMOQZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c21-14-17-7-4-8-18(13-17)15-23-11-9-19(20(23)24)22-27(25,26)12-10-16-5-2-1-3-6-16/h1-9,13,22H,10-12,15H2.
What are the key properties of N-[1-[(3-cyanophenyl)methyl]-5-oxo-2H-pyrrol-4-yl]-2-phenylethanesulfonamide?
N-[1-[(3-cyanophenyl)methyl]-5-oxo-2H-pyrrol-4-yl]-2-phenylethanesulfonamide has a molecular weight of 381.46 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-cyanophenyl)methyl]-5-oxo-2H-pyrrol-4-yl]-2-phenylethanesulfonamide is sourced from PubChem (CID 57056283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).