[(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium

C20H25ClFN4O4S+ — CID 91895856

IUPAC[(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
SMILESCS(=O)(=O)c1ccc(-c2noc([C@@H](CC3CC3)[C@H]([NH3+])C(=O)N3CC[C@H](F)C3)n2)c(Cl)c1
InChIInChI=1S/C20H24ClFN4O4S/c1-31(28,29)13-4-5-14(16(21)9-13)18-24-19(30-25-18)15(8-11-2-3-11)17(23)20(27)26-7-6-12(22)10-26/h4-5,9,11-12,15,17H,2-3,6-8,10,23H2,1H3/p+1/t12-,15-,17-/m0/s1
InChIKeyAMJXVSDUENPVDD-NUTKFTJISA-O
MW471.96 g/mol
LogP1.86
Rot. Bonds7

About [(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium

[(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (PubChem CID 91895856) has the molecular formula C20H25ClFN4O4S+ and a molecular weight of 471.96 g/mol. Its IUPAC name is [(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
PubChem CID91895856
Molecular FormulaC20H25ClFN4O4S+
Molecular Weight471.96 g/mol
Exact Mass471.13
IUPAC Name[(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
SMILESCS(=O)(=O)c1ccc(-c2noc([C@@H](CC3CC3)[C@H]([NH3+])C(=O)N3CC[C@H](F)C3)n2)c(Cl)c1
InChIInChI=1S/C20H24ClFN4O4S/c1-31(28,29)13-4-5-14(16(21)9-13)18-24-19(30-25-18)15(8-11-2-3-11)17(23)20(27)26-7-6-12(22)10-26/h4-5,9,11-12,15,17H,2-3,6-8,10,23H2,1H3/p+1/t12-,15-,17-/m0/s1
InChIKeyAMJXVSDUENPVDD-NUTKFTJISA-O
XLogP1.86
TPSA121.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.96
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (CID 91895856) is [(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is CS(=O)(=O)c1ccc(-c2noc([C@@H](CC3CC3)[C@H]([NH3+])C(=O)N3CC[C@H](F)C3)n2)c(Cl)c1.
What is the InChIKey of [(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The InChIKey is AMJXVSDUENPVDD-NUTKFTJISA-O. The full InChI is InChI=1S/C20H24ClFN4O4S/c1-31(28,29)13-4-5-14(16(21)9-13)18-24-19(30-25-18)15(8-11-2-3-11)17(23)20(27)26-7-6-12(22)10-26/h4-5,9,11-12,15,17H,2-3,6-8,10,23H2,1H3/p+1/t12-,15-,17-/m0/s1.
What are the key properties of [(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
[(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium has a molecular weight of 471.96 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 91895856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).