[4-(4-cyanophenyl)phenyl] 4-pyrrolidin-1-ylsulfonylbenzoate

C24H20N2O4S — CID 4009983

IUPAC[4-(4-cyanophenyl)phenyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESN#Cc1ccc(-c2ccc(OC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)cc1
InChIInChI=1S/C24H20N2O4S/c25-17-18-3-5-19(6-4-18)20-7-11-22(12-8-20)30-24(27)21-9-13-23(14-10-21)31(28,29)26-15-1-2-16-26/h3-14H,1-2,15-16H2
InChIKeyNNRKMFNBMZUOHO-UHFFFAOYSA-N
MW432.50 g/mol
LogP4.23
Rot. Bonds5

About [4-(4-cyanophenyl)phenyl] 4-pyrrolidin-1-ylsulfonylbenzoate

[4-(4-cyanophenyl)phenyl] 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 4009983) has the molecular formula C24H20N2O4S and a molecular weight of 432.50 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID4009983
Molecular FormulaC24H20N2O4S
Molecular Weight432.50 g/mol
Exact Mass432.11
IUPAC Name[4-(4-cyanophenyl)phenyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESN#Cc1ccc(-c2ccc(OC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)cc1
InChIInChI=1S/C24H20N2O4S/c25-17-18-3-5-19(6-4-18)20-7-11-22(12-8-20)30-24(27)21-9-13-23(14-10-21)31(28,29)26-15-1-2-16-26/h3-14H,1-2,15-16H2
InChIKeyNNRKMFNBMZUOHO-UHFFFAOYSA-N
XLogP4.23
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-(4-cyanophenyl)phenyl] 4-pyrrolidin-1-ylsulfonylbenzoate with MolForge

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

Launch Full Analysis

Related Compounds

(4-cyanophenyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 2679350
[4-(4-cyanophenyl)phenyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 4016936
(4-cyanophenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2673301
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-cyanobenzoate
CID 2431129
(3,5-dimethylphenyl) 4-pyrrolidin-1-ylsulfonylbenzoate
CID 9097380
[4-(4-cyanophenyl)phenyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 3652953
[4-(2-methoxyethyl)phenyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 8867436
4-[3-[4-(azepan-1-ylsulfonyl)phenyl]-3-oxoprop-1-enyl]benzonitrile
CID 3930410
4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzonitrile
CID 17440794
4-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]benzonitrile
CID 143369390
4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile
CID 47065260
2-(4-cyanophenoxy)ethyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 38130980

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] 4-pyrrolidin-1-ylsulfonylbenzoate (CID 4009983) is [4-(4-cyanophenyl)phenyl] 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] 4-pyrrolidin-1-ylsulfonylbenzoate is N#Cc1ccc(-c2ccc(OC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)cc1.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is NNRKMFNBMZUOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4S/c25-17-18-3-5-19(6-4-18)20-7-11-22(12-8-20)30-24(27)21-9-13-23(14-10-21)31(28,29)26-15-1-2-16-26/h3-14H,1-2,15-16H2.
What are the key properties of [4-(4-cyanophenyl)phenyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
[4-(4-cyanophenyl)phenyl] 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 432.50 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 4009983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).