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

C21H26FN2O3S+ — CID 91895825

IUPAC[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-methylsulfonylphenyl)phenyl]-1-oxobutan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C21H25FN2O3S/c1-14(20(23)21(25)24-11-10-18(22)13-24)15-6-8-16(9-7-15)17-4-3-5-19(12-17)28(2,26)27/h3-9,12,14,18,20H,10-11,13,23H2,1-2H3/p+1/t14-,18-,20-/m0/s1
InChIKeyDZQZMWCSSIDVJG-DCPHZVHLSA-O
MW405.52 g/mol
LogP2.04
Rot. Bonds5

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

[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-methylsulfonylphenyl)phenyl]-1-oxobutan-2-yl]azanium (PubChem CID 91895825) 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-(3-methylsulfonylphenyl)phenyl]-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-methylsulfonylphenyl)phenyl]-1-oxobutan-2-yl]azanium
PubChem CID91895825
Molecular FormulaC21H26FN2O3S+
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Name[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-methylsulfonylphenyl)phenyl]-1-oxobutan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C21H25FN2O3S/c1-14(20(23)21(25)24-11-10-18(22)13-24)15-6-8-16(9-7-15)17-4-3-5-19(12-17)28(2,26)27/h3-9,12,14,18,20H,10-11,13,23H2,1-2H3/p+1/t14-,18-,20-/m0/s1
InChIKeyDZQZMWCSSIDVJG-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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-methylsulfonylphenyl)phenyl]-1-oxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-methylsulfonylphenyl)phenyl]-1-oxobutan-2-yl]azanium (CID 91895825) is [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-methylsulfonylphenyl)phenyl]-1-oxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-methylsulfonylphenyl)phenyl]-1-oxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-methylsulfonylphenyl)phenyl]-1-oxobutan-2-yl]azanium is C[C@@H](c1ccc(-c2cccc(S(C)(=O)=O)c2)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-(3-methylsulfonylphenyl)phenyl]-1-oxobutan-2-yl]azanium?
The InChIKey is DZQZMWCSSIDVJG-DCPHZVHLSA-O. The full InChI is InChI=1S/C21H25FN2O3S/c1-14(20(23)21(25)24-11-10-18(22)13-24)15-6-8-16(9-7-15)17-4-3-5-19(12-17)28(2,26)27/h3-9,12,14,18,20H,10-11,13,23H2,1-2H3/p+1/t14-,18-,20-/m0/s1.
What are the key properties of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-methylsulfonylphenyl)phenyl]-1-oxobutan-2-yl]azanium?
[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-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-(3-methylsulfonylphenyl)phenyl]-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 91895825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).