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

C18H23ClFN4O5S+ — CID 91895858

IUPAC[(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-5-hydroxy-1-oxopentan-2-yl]azanium
SMILESCS(=O)(=O)c1ccc(-c2noc([C@@H](CCO)[C@H]([NH3+])C(=O)N3CC[C@H](F)C3)n2)c(Cl)c1
InChIInChI=1S/C18H22ClFN4O5S/c1-30(27,28)11-2-3-12(14(19)8-11)16-22-17(29-23-16)13(5-7-25)15(21)18(26)24-6-4-10(20)9-24/h2-3,8,10,13,15,25H,4-7,9,21H2,1H3/p+1/t10-,13-,15-/m0/s1
InChIKeySFTSSOGQVJWKJX-XEGUGMAKSA-O
MW461.92 g/mol
LogP0.44
Rot. Bonds7

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

[(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-5-hydroxy-1-oxopentan-2-yl]azanium (PubChem CID 91895858) has the molecular formula C18H23ClFN4O5S+ and a molecular weight of 461.92 g/mol. Its IUPAC name is [(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-5-hydroxy-1-oxopentan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-5-hydroxy-1-oxopentan-2-yl]azanium
PubChem CID91895858
Molecular FormulaC18H23ClFN4O5S+
Molecular Weight461.92 g/mol
Exact Mass461.11
IUPAC Name[(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-5-hydroxy-1-oxopentan-2-yl]azanium
SMILESCS(=O)(=O)c1ccc(-c2noc([C@@H](CCO)[C@H]([NH3+])C(=O)N3CC[C@H](F)C3)n2)c(Cl)c1
InChIInChI=1S/C18H22ClFN4O5S/c1-30(27,28)11-2-3-12(14(19)8-11)16-22-17(29-23-16)13(5-7-25)15(21)18(26)24-6-4-10(20)9-24/h2-3,8,10,13,15,25H,4-7,9,21H2,1H3/p+1/t10-,13-,15-/m0/s1
InChIKeySFTSSOGQVJWKJX-XEGUGMAKSA-O
XLogP0.44
TPSA141.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.92
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

(2S,3S)-3-{3-[4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}-1-oxo-1-pyrrolidin-1-ylbutan-2-amine
CID 23645698
(2S,3S)-3-(3-(2-chloro-4-(methylsulfonyl)phenyl)-1,2,4-oxadiazol-5-yl)-1-cyclopentylidene-4-cyclopropyl-1-fluorobutan-2-amine
CID 24768547
alpha-Amino acid pyrrolidide 28
CID 11603996
alpha-Amino acid pyrrolidide 18
CID 23645696
alpha-Amino acid pyrrolidide 29
CID 23645705
alpha-Amino acid pyrrolidide 37
CID 91895855
alpha-Amino acid pyrrolidide 38
CID 91895856
alpha-Amino acid pyrrolidide 39
CID 91895857
alpha-Amino acid pyrrolidide 41
CID 91895859
[(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylidene-4-cycloprop-2-en-1-yl-1-fluorobutan-2-yl]azanium
CID 44629663
(2S,3S)-2-amino-3-(3-(2-chloro-4-(methylsulfonyl)phenyl)-1,2,4-oxadiazol-5-yl)-1-((S)-3-fluoropyrrolidin-1-yl)butan-1-one
CID 23645721
(2S,3S)-2-amino-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid
CID 49797194

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-5-hydroxy-1-oxopentan-2-yl]azanium?
The IUPAC name of [(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-5-hydroxy-1-oxopentan-2-yl]azanium (CID 91895858) is [(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-5-hydroxy-1-oxopentan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-5-hydroxy-1-oxopentan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-5-hydroxy-1-oxopentan-2-yl]azanium is CS(=O)(=O)c1ccc(-c2noc([C@@H](CCO)[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]-1-[(3S)-3-fluoropyrrolidin-1-yl]-5-hydroxy-1-oxopentan-2-yl]azanium?
The InChIKey is SFTSSOGQVJWKJX-XEGUGMAKSA-O. The full InChI is InChI=1S/C18H22ClFN4O5S/c1-30(27,28)11-2-3-12(14(19)8-11)16-22-17(29-23-16)13(5-7-25)15(21)18(26)24-6-4-10(20)9-24/h2-3,8,10,13,15,25H,4-7,9,21H2,1H3/p+1/t10-,13-,15-/m0/s1.
What are the key properties of [(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-5-hydroxy-1-oxopentan-2-yl]azanium?
[(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-5-hydroxy-1-oxopentan-2-yl]azanium has a molecular weight of 461.92 g/mol, XLogP of 0.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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]-1-[(3S)-3-fluoropyrrolidin-1-yl]-5-hydroxy-1-oxopentan-2-yl]azanium is sourced from PubChem (CID 91895858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).