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

C17H21ClFN4O4S+ — CID 91895855

IUPAC[(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
SMILESC[C@H](c1nc(-c2ccc(S(C)(=O)=O)cc2Cl)no1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C17H20ClFN4O4S/c1-9(14(20)17(24)23-6-5-10(19)8-23)16-21-15(22-27-16)12-4-3-11(7-13(12)18)28(2,25)26/h3-4,7,9-10,14H,5-6,8,20H2,1-2H3/p+1/t9-,10-,14-/m0/s1
InChIKeyIAGPOWLWJPTTOM-BHDSKKPTSA-O
MW431.90 g/mol
LogP1.08
Rot. Bonds5

About [(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-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]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (PubChem CID 91895855) has the molecular formula C17H21ClFN4O4S+ and a molecular weight of 431.90 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]-1-oxobutan-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]-1-oxobutan-2-yl]azanium
PubChem CID91895855
Molecular FormulaC17H21ClFN4O4S+
Molecular Weight431.90 g/mol
Exact Mass431.10
IUPAC Name[(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
SMILESC[C@H](c1nc(-c2ccc(S(C)(=O)=O)cc2Cl)no1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C17H20ClFN4O4S/c1-9(14(20)17(24)23-6-5-10(19)8-23)16-21-15(22-27-16)12-4-3-11(7-13(12)18)28(2,25)26/h3-4,7,9-10,14H,5-6,8,20H2,1-2H3/p+1/t9-,10-,14-/m0/s1
InChIKeyIAGPOWLWJPTTOM-BHDSKKPTSA-O
XLogP1.08
TPSA121.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(2S,3S)-2-amino-3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(pyrrolidin-1-yl)butan-1-one
CID 23645691
alpha-Amino acid pyrrolidide 29
CID 23645705
alpha-Amino acid pyrrolidide 43
CID 44629662
(2S,3S)-3-[3-(2-chloro-4-methanesulfonamidophenyl)-1,2,4-oxadiazol-5-yl]-1-[(3R)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895853
alpha-Amino acid pyrrolidide 38
CID 91895856
alpha-Amino acid pyrrolidide 40
CID 91895858
[(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)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylidene-4-cyclopropyl-1-fluorobutan-2-amine;2,2,2-trifluoroacetic acid
CID 49797455
(2S,3S)-2-amino-4-cyclopropyl-3-[3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid
CID 11527019

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]-1-oxobutan-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]-1-oxobutan-2-yl]azanium (CID 91895855) is [(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-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]-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]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is C[C@H](c1nc(-c2ccc(S(C)(=O)=O)cc2Cl)no1)[C@H]([NH3+])C(=O)N1CC[C@H](F)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]-1-oxobutan-2-yl]azanium?
The InChIKey is IAGPOWLWJPTTOM-BHDSKKPTSA-O. The full InChI is InChI=1S/C17H20ClFN4O4S/c1-9(14(20)17(24)23-6-5-10(19)8-23)16-21-15(22-27-16)12-4-3-11(7-13(12)18)28(2,25)26/h3-4,7,9-10,14H,5-6,8,20H2,1-2H3/p+1/t9-,10-,14-/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]-1-oxobutan-2-yl]azanium?
[(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium has a molecular weight of 431.90 g/mol, XLogP of 1.08, 5 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]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 91895855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).