4-methyl-N-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]benzenesulfonamide

C20H22N4O3S — CID 25338785

IUPAC4-methyl-N-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2C[C@@H](c3nc(-c4ccccc4)no3)N(C)C2)cc1
InChIInChI=1S/C20H22N4O3S/c1-14-8-10-17(11-9-14)28(25,26)23-16-12-18(24(2)13-16)20-21-19(22-27-20)15-6-4-3-5-7-15/h3-11,16,18,23H,12-13H2,1-2H3/t16-,18-/m0/s1
InChIKeyJZZZETZWWLWRPH-WMZOPIPTSA-N
MW398.49 g/mol
LogP2.77
Rot. Bonds5

About 4-methyl-N-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]benzenesulfonamide

4-methyl-N-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 25338785) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 4-methyl-N-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]benzenesulfonamide
PubChem CID25338785
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name4-methyl-N-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2C[C@@H](c3nc(-c4ccccc4)no3)N(C)C2)cc1
InChIInChI=1S/C20H22N4O3S/c1-14-8-10-17(11-9-14)28(25,26)23-16-12-18(24(2)13-16)20-21-19(22-27-20)15-6-4-3-5-7-15/h3-11,16,18,23H,12-13H2,1-2H3/t16-,18-/m0/s1
InChIKeyJZZZETZWWLWRPH-WMZOPIPTSA-N
XLogP2.77
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-N-[(3S,5S)-1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]benzenesulfonamide
CID 25338368
4-chloro-N-[1-methyl-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]benzenesulfonamide
CID 74577476
N-[4-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]sulfamoyl]phenyl]acetamide
CID 74442977
N-[5-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methylpyrrolidin-3-yl]benzenesulfonamide
CID 74577528
N-[(3S,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-1-phenylmethanesulfonamide
CID 25338586
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-[[(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-[1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-2-phenoxyacetamide
CID 74442693
1-ethyl-3-[1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea
CID 74443067
4-fluoro-N-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]benzamide
CID 25338745
4-[[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]amino]-4-oxobutanoic acid
CID 25338759
1-[1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-3-propan-2-ylurea
CID 74442714

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]benzenesulfonamide (CID 25338785) is 4-methyl-N-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H]2C[C@@H](c3nc(-c4ccccc4)no3)N(C)C2)cc1.
What is the InChIKey of 4-methyl-N-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is JZZZETZWWLWRPH-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-14-8-10-17(11-9-14)28(25,26)23-16-12-18(24(2)13-16)20-21-19(22-27-20)15-6-4-3-5-7-15/h3-11,16,18,23H,12-13H2,1-2H3/t16-,18-/m0/s1.
What are the key properties of 4-methyl-N-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]benzenesulfonamide?
4-methyl-N-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 398.49 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 25338785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).