N-(benzenesulfonyl)-3-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxamide

C33H29N3O6S — CID 166553557

IUPACN-(benzenesulfonyl)-3-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(C(=O)N2CCC(COc3ccc(-c4ccc(C#N)cc4)cc3)(C(=O)NS(=O)(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C33H29N3O6S/c1-41-28-15-13-27(14-16-28)31(37)36-20-19-33(22-36,32(38)35-43(39,40)30-5-3-2-4-6-30)23-42-29-17-11-26(12-18-29)25-9-7-24(21-34)8-10-25/h2-18H,19-20,22-23H2,1H3,(H,35,38)
InChIKeyRVLZUXRKMVQPGY-UHFFFAOYSA-N
MW595.68 g/mol
LogP4.65
Rot. Bonds9

About N-(benzenesulfonyl)-3-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxamide

N-(benzenesulfonyl)-3-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxamide (PubChem CID 166553557) has the molecular formula C33H29N3O6S and a molecular weight of 595.68 g/mol. Its IUPAC name is N-(benzenesulfonyl)-3-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-3-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxamide
PubChem CID166553557
Molecular FormulaC33H29N3O6S
Molecular Weight595.68 g/mol
Exact Mass595.18
IUPAC NameN-(benzenesulfonyl)-3-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(C(=O)N2CCC(COc3ccc(-c4ccc(C#N)cc4)cc3)(C(=O)NS(=O)(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C33H29N3O6S/c1-41-28-15-13-27(14-16-28)31(37)36-20-19-33(22-36,32(38)35-43(39,40)30-5-3-2-4-6-30)23-42-29-17-11-26(12-18-29)25-9-7-24(21-34)8-10-25/h2-18H,19-20,22-23H2,1H3,(H,35,38)
InChIKeyRVLZUXRKMVQPGY-UHFFFAOYSA-N
XLogP4.65
TPSA125.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.68
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(benzenesulfonyl)-3-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxamide 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 N-(benzenesulfonyl)-3-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-3-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxamide (CID 166553557) is N-(benzenesulfonyl)-3-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-3-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-3-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxamide is COc1ccc(C(=O)N2CCC(COc3ccc(-c4ccc(C#N)cc4)cc3)(C(=O)NS(=O)(=O)c3ccccc3)C2)cc1.
What is the InChIKey of N-(benzenesulfonyl)-3-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxamide?
The InChIKey is RVLZUXRKMVQPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O6S/c1-41-28-15-13-27(14-16-28)31(37)36-20-19-33(22-36,32(38)35-43(39,40)30-5-3-2-4-6-30)23-42-29-17-11-26(12-18-29)25-9-7-24(21-34)8-10-25/h2-18H,19-20,22-23H2,1H3,(H,35,38).
What are the key properties of N-(benzenesulfonyl)-3-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxamide?
N-(benzenesulfonyl)-3-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxamide has a molecular weight of 595.68 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-3-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 166553557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).