4-[(4R)-4-[4-cyano-3-(2-cyanophenoxy)phenyl]-2-methylidenepyrrolidin-1-yl]benzenesulfonamide

C25H20N4O3S — CID 89146165

IUPAC4-[(4R)-4-[4-cyano-3-(2-cyanophenoxy)phenyl]-2-methylidenepyrrolidin-1-yl]benzenesulfonamide
SMILESC=C1C[C@H](c2ccc(C#N)c(Oc3ccccc3C#N)c2)CN1c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C25H20N4O3S/c1-17-12-21(16-29(17)22-8-10-23(11-9-22)33(28,30)31)18-6-7-20(15-27)25(13-18)32-24-5-3-2-4-19(24)14-26/h2-11,13,21H,1,12,16H2,(H2,28,30,31)/t21-/m0/s1
InChIKeyKHSUZKQGKAEGSU-NRFANRHFSA-N
MW456.53 g/mol
LogP4.38
Rot. Bonds5

About 4-[(4R)-4-[4-cyano-3-(2-cyanophenoxy)phenyl]-2-methylidenepyrrolidin-1-yl]benzenesulfonamide

4-[(4R)-4-[4-cyano-3-(2-cyanophenoxy)phenyl]-2-methylidenepyrrolidin-1-yl]benzenesulfonamide (PubChem CID 89146165) has the molecular formula C25H20N4O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is 4-[(4R)-4-[4-cyano-3-(2-cyanophenoxy)phenyl]-2-methylidenepyrrolidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(4R)-4-[4-cyano-3-(2-cyanophenoxy)phenyl]-2-methylidenepyrrolidin-1-yl]benzenesulfonamide
PubChem CID89146165
Molecular FormulaC25H20N4O3S
Molecular Weight456.53 g/mol
Exact Mass456.13
IUPAC Name4-[(4R)-4-[4-cyano-3-(2-cyanophenoxy)phenyl]-2-methylidenepyrrolidin-1-yl]benzenesulfonamide
SMILESC=C1C[C@H](c2ccc(C#N)c(Oc3ccccc3C#N)c2)CN1c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C25H20N4O3S/c1-17-12-21(16-29(17)22-8-10-23(11-9-22)33(28,30)31)18-6-7-20(15-27)25(13-18)32-24-5-3-2-4-19(24)14-26/h2-11,13,21H,1,12,16H2,(H2,28,30,31)/t21-/m0/s1
InChIKeyKHSUZKQGKAEGSU-NRFANRHFSA-N
XLogP4.38
TPSA120.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(4R)-4-[4-cyano-3-(2-cyanophenoxy)phenyl]-2-methylidenepyrrolidin-1-yl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-4-[4-cyano-3-(2-cyanophenoxy)phenyl]-2-methylidenepyrrolidin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[(4R)-4-[4-cyano-3-(2-cyanophenoxy)phenyl]-2-methylidenepyrrolidin-1-yl]benzenesulfonamide (CID 89146165) is 4-[(4R)-4-[4-cyano-3-(2-cyanophenoxy)phenyl]-2-methylidenepyrrolidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(4R)-4-[4-cyano-3-(2-cyanophenoxy)phenyl]-2-methylidenepyrrolidin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[(4R)-4-[4-cyano-3-(2-cyanophenoxy)phenyl]-2-methylidenepyrrolidin-1-yl]benzenesulfonamide is C=C1C[C@H](c2ccc(C#N)c(Oc3ccccc3C#N)c2)CN1c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[(4R)-4-[4-cyano-3-(2-cyanophenoxy)phenyl]-2-methylidenepyrrolidin-1-yl]benzenesulfonamide?
The InChIKey is KHSUZKQGKAEGSU-NRFANRHFSA-N. The full InChI is InChI=1S/C25H20N4O3S/c1-17-12-21(16-29(17)22-8-10-23(11-9-22)33(28,30)31)18-6-7-20(15-27)25(13-18)32-24-5-3-2-4-19(24)14-26/h2-11,13,21H,1,12,16H2,(H2,28,30,31)/t21-/m0/s1.
What are the key properties of 4-[(4R)-4-[4-cyano-3-(2-cyanophenoxy)phenyl]-2-methylidenepyrrolidin-1-yl]benzenesulfonamide?
4-[(4R)-4-[4-cyano-3-(2-cyanophenoxy)phenyl]-2-methylidenepyrrolidin-1-yl]benzenesulfonamide has a molecular weight of 456.53 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-4-[4-cyano-3-(2-cyanophenoxy)phenyl]-2-methylidenepyrrolidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 89146165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).