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

C22H23N5O6S — CID 28961023

IUPACN-[4-[[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]sulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N[C@H]2C[C@@H](c3nc(-c4ccc5c(c4)OCO5)no3)N(C)C2)cc1
InChIInChI=1S/C22H23N5O6S/c1-13(28)23-15-4-6-17(7-5-15)34(29,30)26-16-10-18(27(2)11-16)22-24-21(25-33-22)14-3-8-19-20(9-14)32-12-31-19/h3-9,16,18,26H,10-12H2,1-2H3,(H,23,28)/t16-,18-/m0/s1
InChIKeyVAEJLKKWFGHSJG-WMZOPIPTSA-N
MW485.52 g/mol
LogP2.15
Rot. Bonds6

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

N-[4-[[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]sulfamoyl]phenyl]acetamide (PubChem CID 28961023) has the molecular formula C22H23N5O6S and a molecular weight of 485.52 g/mol. Its IUPAC name is N-[4-[[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]sulfamoyl]phenyl]acetamide
PubChem CID28961023
Molecular FormulaC22H23N5O6S
Molecular Weight485.52 g/mol
Exact Mass485.14
IUPAC NameN-[4-[[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]sulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N[C@H]2C[C@@H](c3nc(-c4ccc5c(c4)OCO5)no3)N(C)C2)cc1
InChIInChI=1S/C22H23N5O6S/c1-13(28)23-15-4-6-17(7-5-15)34(29,30)26-16-10-18(27(2)11-16)22-24-21(25-33-22)14-3-8-19-20(9-14)32-12-31-19/h3-9,16,18,26H,10-12H2,1-2H3,(H,23,28)/t16-,18-/m0/s1
InChIKeyVAEJLKKWFGHSJG-WMZOPIPTSA-N
XLogP2.15
TPSA135.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-[[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]sulfamoyl]phenyl]acetamide with MolForge

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Related Compounds

N-[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-4-cyanobenzenesulfonamide
CID 28961042
N-[4-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]sulfamoyl]phenyl]acetamide
CID 74442977
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
1-[5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 74577614
4-methyl-N-[(3S,5S)-1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]benzenesulfonamide
CID 25338368
N-[5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3,3-dimethylbutanamide
CID 74577598
4-methyl-N-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]benzenesulfonamide
CID 25338785
N-[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-4-cyanobenzamide
CID 28960994
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-chloro-N-[1-methyl-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]benzenesulfonamide
CID 74577476
N-[4-[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]phenyl]acetamide
CID 50925853
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-[4-[[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]sulfamoyl]phenyl]acetamide?
The IUPAC name of 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) is N-[4-[[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]sulfamoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]sulfamoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]sulfamoyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N[C@H]2C[C@@H](c3nc(-c4ccc5c(c4)OCO5)no3)N(C)C2)cc1.
What is the InChIKey of N-[4-[[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]sulfamoyl]phenyl]acetamide?
The InChIKey is VAEJLKKWFGHSJG-WMZOPIPTSA-N. The full InChI is InChI=1S/C22H23N5O6S/c1-13(28)23-15-4-6-17(7-5-15)34(29,30)26-16-10-18(27(2)11-16)22-24-21(25-33-22)14-3-8-19-20(9-14)32-12-31-19/h3-9,16,18,26H,10-12H2,1-2H3,(H,23,28)/t16-,18-/m0/s1.
What are the key properties of N-[4-[[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]sulfamoyl]phenyl]acetamide?
N-[4-[[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]sulfamoyl]phenyl]acetamide has a molecular weight of 485.52 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 28961023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).