(2S,4R)-N-(benzenesulfonylmethyl)-4-fluoropyrrolidine-2-carboxamide

C12H15FN2O3S — CID 138626369

IUPAC(2S,4R)-N-(benzenesulfonylmethyl)-4-fluoropyrrolidine-2-carboxamide
SMILESO=C(NCS(=O)(=O)c1ccccc1)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C12H15FN2O3S/c13-9-6-11(14-7-9)12(16)15-8-19(17,18)10-4-2-1-3-5-10/h1-5,9,11,14H,6-8H2,(H,15,16)/t9-,11+/m1/s1
InChIKeyWLKVITRFWFSDJF-KOLCDFICSA-N
MW286.33 g/mol
LogP0.23
Rot. Bonds4

About (2S,4R)-N-(benzenesulfonylmethyl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-N-(benzenesulfonylmethyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 138626369) has the molecular formula C12H15FN2O3S and a molecular weight of 286.33 g/mol. Its IUPAC name is (2S,4R)-N-(benzenesulfonylmethyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(benzenesulfonylmethyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID138626369
Molecular FormulaC12H15FN2O3S
Molecular Weight286.33 g/mol
Exact Mass286.08
IUPAC Name(2S,4R)-N-(benzenesulfonylmethyl)-4-fluoropyrrolidine-2-carboxamide
SMILESO=C(NCS(=O)(=O)c1ccccc1)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C12H15FN2O3S/c13-9-6-11(14-7-9)12(16)15-8-19(17,18)10-4-2-1-3-5-10/h1-5,9,11,14H,6-8H2,(H,15,16)/t9-,11+/m1/s1
InChIKeyWLKVITRFWFSDJF-KOLCDFICSA-N
XLogP0.23
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(benzenesulfonylmethyl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(benzenesulfonylmethyl)-4-fluoropyrrolidine-2-carboxamide (CID 138626369) is (2S,4R)-N-(benzenesulfonylmethyl)-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(benzenesulfonylmethyl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(benzenesulfonylmethyl)-4-fluoropyrrolidine-2-carboxamide is O=C(NCS(=O)(=O)c1ccccc1)[C@@H]1C[C@@H](F)CN1.
What is the InChIKey of (2S,4R)-N-(benzenesulfonylmethyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is WLKVITRFWFSDJF-KOLCDFICSA-N. The full InChI is InChI=1S/C12H15FN2O3S/c13-9-6-11(14-7-9)12(16)15-8-19(17,18)10-4-2-1-3-5-10/h1-5,9,11,14H,6-8H2,(H,15,16)/t9-,11+/m1/s1.
What are the key properties of (2S,4R)-N-(benzenesulfonylmethyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-N-(benzenesulfonylmethyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 286.33 g/mol, XLogP of 0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(benzenesulfonylmethyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 138626369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).