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

C21H26FN2O3S+ — CID 91895835

IUPAC[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(4-methylsulfonylphenyl)phenyl]-1-oxobutan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C21H25FN2O3S/c1-14(20(23)21(25)24-12-11-18(22)13-24)15-3-5-16(6-4-15)17-7-9-19(10-8-17)28(2,26)27/h3-10,14,18,20H,11-13,23H2,1-2H3/p+1/t14-,18-,20-/m0/s1
InChIKeySLOPWUIKVCSGEG-DCPHZVHLSA-O
MW405.52 g/mol
LogP2.04
Rot. Bonds5

About [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(4-methylsulfonylphenyl)phenyl]-1-oxobutan-2-yl]azanium

[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(4-methylsulfonylphenyl)phenyl]-1-oxobutan-2-yl]azanium (PubChem CID 91895835) has the molecular formula C21H26FN2O3S+ and a molecular weight of 405.52 g/mol. Its IUPAC name is [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(4-methylsulfonylphenyl)phenyl]-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(4-methylsulfonylphenyl)phenyl]-1-oxobutan-2-yl]azanium
PubChem CID91895835
Molecular FormulaC21H26FN2O3S+
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Name[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(4-methylsulfonylphenyl)phenyl]-1-oxobutan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C21H25FN2O3S/c1-14(20(23)21(25)24-12-11-18(22)13-24)15-3-5-16(6-4-15)17-7-9-19(10-8-17)28(2,26)27/h3-10,14,18,20H,11-13,23H2,1-2H3/p+1/t14-,18-,20-/m0/s1
InChIKeySLOPWUIKVCSGEG-DCPHZVHLSA-O
XLogP2.04
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(4-methylsulfonylphenyl)phenyl]-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)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyridin-3-ylphenyl)butan-2-yl]azanium
CID 91895814
[(2S,3S)-3-[4-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
CID 91895737
[(2S,3S)-3-[4-[acetyl(methyl)amino]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
CID 23647710
(2S,3S)-2-amino-3-(4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
CID 11777801
5-[4-[(2S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]-1-methylpyridin-2-one
CID 67553024
(2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-hydroxyphenyl)phenyl]butan-1-one
CID 10382757
5-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]-1-(4-fluorophenyl)pyridin-2-one
CID 23645425
[(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
3-amino-2-[4-(4-fluorophenyl)phenyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutanoic acid
CID 67555992
[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate
CID 23645395
[(3S)-3-fluoropyrrolidin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 176746595
tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxobutan-2-yl]carbamate
CID 69373564

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(4-methylsulfonylphenyl)phenyl]-1-oxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(4-methylsulfonylphenyl)phenyl]-1-oxobutan-2-yl]azanium (CID 91895835) is [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(4-methylsulfonylphenyl)phenyl]-1-oxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(4-methylsulfonylphenyl)phenyl]-1-oxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(4-methylsulfonylphenyl)phenyl]-1-oxobutan-2-yl]azanium is C[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1.
What is the InChIKey of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(4-methylsulfonylphenyl)phenyl]-1-oxobutan-2-yl]azanium?
The InChIKey is SLOPWUIKVCSGEG-DCPHZVHLSA-O. The full InChI is InChI=1S/C21H25FN2O3S/c1-14(20(23)21(25)24-12-11-18(22)13-24)15-3-5-16(6-4-15)17-7-9-19(10-8-17)28(2,26)27/h3-10,14,18,20H,11-13,23H2,1-2H3/p+1/t14-,18-,20-/m0/s1.
What are the key properties of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(4-methylsulfonylphenyl)phenyl]-1-oxobutan-2-yl]azanium?
[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(4-methylsulfonylphenyl)phenyl]-1-oxobutan-2-yl]azanium has a molecular weight of 405.52 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(4-methylsulfonylphenyl)phenyl]-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 91895835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).