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

C20H27ClFN4O4S+ — CID 91895857

IUPAC[(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-5-methyl-1-oxohexan-2-yl]azanium
SMILESCC(C)C[C@H](c1nc(-c2ccc(S(C)(=O)=O)cc2Cl)no1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C20H26ClFN4O4S/c1-11(2)8-15(17(23)20(27)26-7-6-12(22)10-26)19-24-18(25-30-19)14-5-4-13(9-16(14)21)31(3,28)29/h4-5,9,11-12,15,17H,6-8,10,23H2,1-3H3/p+1/t12-,15-,17-/m0/s1
InChIKeyFXNFZAGMTFVRMN-NUTKFTJISA-O
MW473.98 g/mol
LogP2.10
Rot. Bonds7

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

[(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-5-methyl-1-oxohexan-2-yl]azanium (PubChem CID 91895857) has the molecular formula C20H27ClFN4O4S+ and a molecular weight of 473.98 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-methyl-1-oxohexan-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-methyl-1-oxohexan-2-yl]azanium
PubChem CID91895857
Molecular FormulaC20H27ClFN4O4S+
Molecular Weight473.98 g/mol
Exact Mass473.14
IUPAC Name[(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-5-methyl-1-oxohexan-2-yl]azanium
SMILESCC(C)C[C@H](c1nc(-c2ccc(S(C)(=O)=O)cc2Cl)no1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C20H26ClFN4O4S/c1-11(2)8-15(17(23)20(27)26-7-6-12(22)10-26)19-24-18(25-30-19)14-5-4-13(9-16(14)21)31(3,28)29/h4-5,9,11-12,15,17H,6-8,10,23H2,1-3H3/p+1/t12-,15-,17-/m0/s1
InChIKeyFXNFZAGMTFVRMN-NUTKFTJISA-O
XLogP2.10
TPSA121.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.98
LogP ≤ 52.10
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]-5-methyl-1-oxohexan-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
(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
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
alpha-Amino acid pyrrolidide 18
CID 23645696

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-methyl-1-oxohexan-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-methyl-1-oxohexan-2-yl]azanium (CID 91895857) is [(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-5-methyl-1-oxohexan-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-methyl-1-oxohexan-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-methyl-1-oxohexan-2-yl]azanium is CC(C)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]-5-methyl-1-oxohexan-2-yl]azanium?
The InChIKey is FXNFZAGMTFVRMN-NUTKFTJISA-O. The full InChI is InChI=1S/C20H26ClFN4O4S/c1-11(2)8-15(17(23)20(27)26-7-6-12(22)10-26)19-24-18(25-30-19)14-5-4-13(9-16(14)21)31(3,28)29/h4-5,9,11-12,15,17H,6-8,10,23H2,1-3H3/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]-1-[(3S)-3-fluoropyrrolidin-1-yl]-5-methyl-1-oxohexan-2-yl]azanium?
[(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-5-methyl-1-oxohexan-2-yl]azanium has a molecular weight of 473.98 g/mol, XLogP of 2.10, 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]-1-[(3S)-3-fluoropyrrolidin-1-yl]-5-methyl-1-oxohexan-2-yl]azanium is sourced from PubChem (CID 91895857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).