N-[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-4-cyanobenzenesulfonamide

C21H19N5O5S — CID 28961042

IUPACN-[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-4-cyanobenzenesulfonamide
SMILESCN1C[C@@H](NS(=O)(=O)c2ccc(C#N)cc2)C[C@H]1c1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C21H19N5O5S/c1-26-11-15(25-32(27,28)16-5-2-13(10-22)3-6-16)9-17(26)21-23-20(24-31-21)14-4-7-18-19(8-14)30-12-29-18/h2-8,15,17,25H,9,11-12H2,1H3/t15-,17-/m0/s1
InChIKeyFHXVDHWBXOQEBM-RDJZCZTQSA-N
MW453.48 g/mol
LogP2.06
Rot. Bonds5

About N-[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-4-cyanobenzenesulfonamide

N-[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-4-cyanobenzenesulfonamide (PubChem CID 28961042) has the molecular formula C21H19N5O5S and a molecular weight of 453.48 g/mol. Its IUPAC name is N-[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-4-cyanobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-4-cyanobenzenesulfonamide
PubChem CID28961042
Molecular FormulaC21H19N5O5S
Molecular Weight453.48 g/mol
Exact Mass453.11
IUPAC NameN-[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-4-cyanobenzenesulfonamide
SMILESCN1C[C@@H](NS(=O)(=O)c2ccc(C#N)cc2)C[C@H]1c1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C21H19N5O5S/c1-26-11-15(25-32(27,28)16-5-2-13(10-22)3-6-16)9-17(26)21-23-20(24-31-21)14-4-7-18-19(8-14)30-12-29-18/h2-8,15,17,25H,9,11-12H2,1H3/t15-,17-/m0/s1
InChIKeyFHXVDHWBXOQEBM-RDJZCZTQSA-N
XLogP2.06
TPSA130.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-4-cyanobenzenesulfonamide 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

N-[4-[[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]sulfamoyl]phenyl]acetamide
CID 28961023
N-[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-4-cyanobenzamide
CID 28960994
4-methyl-N-[(3S,5S)-1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]benzenesulfonamide
CID 25338368
4-methyl-N-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]benzenesulfonamide
CID 25338785
N-[5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3,3-dimethylbutanamide
CID 74577598
4-chloro-N-[1-methyl-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]benzenesulfonamide
CID 74577476
1-[(3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(4-methylphenyl)urea
CID 162836939
N-[4-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]sulfamoyl]phenyl]acetamide
CID 74442977
1-[5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 74577614
N-[1-methyl-5-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 74442865
4-cyano-N-[1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]benzamide
CID 74577397
N-[5-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methylpyrrolidin-3-yl]benzenesulfonamide
CID 74577528

Frequently Asked Questions

What is the IUPAC name of N-[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-4-cyanobenzenesulfonamide?
The IUPAC name of N-[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-4-cyanobenzenesulfonamide (CID 28961042) is N-[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-4-cyanobenzenesulfonamide.
What is the SMILES notation for N-[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-4-cyanobenzenesulfonamide?
The canonical SMILES for N-[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-4-cyanobenzenesulfonamide is CN1C[C@@H](NS(=O)(=O)c2ccc(C#N)cc2)C[C@H]1c1nc(-c2ccc3c(c2)OCO3)no1.
What is the InChIKey of N-[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-4-cyanobenzenesulfonamide?
The InChIKey is FHXVDHWBXOQEBM-RDJZCZTQSA-N. The full InChI is InChI=1S/C21H19N5O5S/c1-26-11-15(25-32(27,28)16-5-2-13(10-22)3-6-16)9-17(26)21-23-20(24-31-21)14-4-7-18-19(8-14)30-12-29-18/h2-8,15,17,25H,9,11-12H2,1H3/t15-,17-/m0/s1.
What are the key properties of N-[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-4-cyanobenzenesulfonamide?
N-[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-4-cyanobenzenesulfonamide has a molecular weight of 453.48 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-4-cyanobenzenesulfonamide is sourced from PubChem (CID 28961042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).