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

C20H22N4O3S — CID 25338783

IUPACN-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-1-phenylmethanesulfonamide
SMILESCN1C[C@@H](NS(=O)(=O)Cc2ccccc2)C[C@H]1c1nc(-c2ccccc2)no1
InChIInChI=1S/C20H22N4O3S/c1-24-13-17(23-28(25,26)14-15-8-4-2-5-9-15)12-18(24)20-21-19(22-27-20)16-10-6-3-7-11-16/h2-11,17-18,23H,12-14H2,1H3/t17-,18-/m0/s1
InChIKeyFHRHLQNFURRKOV-ROUUACIJSA-N
MW398.49 g/mol
LogP2.60
Rot. Bonds6

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

N-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-1-phenylmethanesulfonamide (PubChem CID 25338783) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-1-phenylmethanesulfonamide
PubChem CID25338783
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC NameN-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-1-phenylmethanesulfonamide
SMILESCN1C[C@@H](NS(=O)(=O)Cc2ccccc2)C[C@H]1c1nc(-c2ccccc2)no1
InChIInChI=1S/C20H22N4O3S/c1-24-13-17(23-28(25,26)14-15-8-4-2-5-9-15)12-18(24)20-21-19(22-27-20)16-10-6-3-7-11-16/h2-11,17-18,23H,12-14H2,1H3/t17-,18-/m0/s1
InChIKeyFHRHLQNFURRKOV-ROUUACIJSA-N
XLogP2.60
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-1-phenylmethanesulfonamide (CID 25338783) is N-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-1-phenylmethanesulfonamide is CN1C[C@@H](NS(=O)(=O)Cc2ccccc2)C[C@H]1c1nc(-c2ccccc2)no1.
What is the InChIKey of N-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-1-phenylmethanesulfonamide?
The InChIKey is FHRHLQNFURRKOV-ROUUACIJSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-24-13-17(23-28(25,26)14-15-8-4-2-5-9-15)12-18(24)20-21-19(22-27-20)16-10-6-3-7-11-16/h2-11,17-18,23H,12-14H2,1H3/t17-,18-/m0/s1.
What are the key properties of N-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-1-phenylmethanesulfonamide?
N-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-1-phenylmethanesulfonamide has a molecular weight of 398.49 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 25338783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).