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

C21H24N4O3S — CID 25338360

IUPACN-[(3S,5S)-1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-1-phenylmethanesulfonamide
SMILESCc1ccc(-c2noc([C@@H]3C[C@H](NS(=O)(=O)Cc4ccccc4)CN3C)n2)cc1
InChIInChI=1S/C21H24N4O3S/c1-15-8-10-17(11-9-15)20-22-21(28-23-20)19-12-18(13-25(19)2)24-29(26,27)14-16-6-4-3-5-7-16/h3-11,18-19,24H,12-14H2,1-2H3/t18-,19-/m0/s1
InChIKeyDLOMPHLYWSNTSC-OALUTQOASA-N
MW412.52 g/mol
LogP2.91
Rot. Bonds6

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

N-[(3S,5S)-1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-1-phenylmethanesulfonamide (PubChem CID 25338360) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-[(3S,5S)-1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[(3S,5S)-1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-1-phenylmethanesulfonamide
PubChem CID25338360
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC NameN-[(3S,5S)-1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-1-phenylmethanesulfonamide
SMILESCc1ccc(-c2noc([C@@H]3C[C@H](NS(=O)(=O)Cc4ccccc4)CN3C)n2)cc1
InChIInChI=1S/C21H24N4O3S/c1-15-8-10-17(11-9-15)20-22-21(28-23-20)19-12-18(13-25(19)2)24-29(26,27)14-16-6-4-3-5-7-16/h3-11,18-19,24H,12-14H2,1-2H3/t18-,19-/m0/s1
InChIKeyDLOMPHLYWSNTSC-OALUTQOASA-N
XLogP2.91
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.91
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-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[(3S,5S)-1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-1-phenylmethanesulfonamide (CID 25338360) is N-[(3S,5S)-1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[(3S,5S)-1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[(3S,5S)-1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-1-phenylmethanesulfonamide is Cc1ccc(-c2noc([C@@H]3C[C@H](NS(=O)(=O)Cc4ccccc4)CN3C)n2)cc1.
What is the InChIKey of N-[(3S,5S)-1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-1-phenylmethanesulfonamide?
The InChIKey is DLOMPHLYWSNTSC-OALUTQOASA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-15-8-10-17(11-9-15)20-22-21(28-23-20)19-12-18(13-25(19)2)24-29(26,27)14-16-6-4-3-5-7-16/h3-11,18-19,24H,12-14H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of N-[(3S,5S)-1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-1-phenylmethanesulfonamide?
N-[(3S,5S)-1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-1-phenylmethanesulfonamide has a molecular weight of 412.52 g/mol, XLogP of 2.91, 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-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 25338360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).