(4R,5R)-5-[(S)-[5-(benzenesulfonyl)thiophen-2-yl]-hydroxymethyl]-4-(2-fluorophenyl)-1-methylpyrrolidin-2-one

C22H20FNO4S2 — CID 10182079

IUPAC(4R,5R)-5-[(S)-[5-(benzenesulfonyl)thiophen-2-yl]-hydroxymethyl]-4-(2-fluorophenyl)-1-methylpyrrolidin-2-one
SMILESCN1C(=O)C[C@H](c2ccccc2F)[C@@H]1[C@H](O)c1ccc(S(=O)(=O)c2ccccc2)s1
InChIInChI=1S/C22H20FNO4S2/c1-24-19(25)13-16(15-9-5-6-10-17(15)23)21(24)22(26)18-11-12-20(29-18)30(27,28)14-7-3-2-4-8-14/h2-12,16,21-22,26H,13H2,1H3/t16-,21-,22-/m1/s1
InChIKeyYLJLDGJNPAMFFR-NPFVIJTESA-N
MW445.54 g/mol
LogP3.77
Rot. Bonds5

About (4R,5R)-5-[(S)-[5-(benzenesulfonyl)thiophen-2-yl]-hydroxymethyl]-4-(2-fluorophenyl)-1-methylpyrrolidin-2-one

(4R,5R)-5-[(S)-[5-(benzenesulfonyl)thiophen-2-yl]-hydroxymethyl]-4-(2-fluorophenyl)-1-methylpyrrolidin-2-one (PubChem CID 10182079) has the molecular formula C22H20FNO4S2 and a molecular weight of 445.54 g/mol. Its IUPAC name is (4R,5R)-5-[(S)-[5-(benzenesulfonyl)thiophen-2-yl]-hydroxymethyl]-4-(2-fluorophenyl)-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5R)-5-[(S)-[5-(benzenesulfonyl)thiophen-2-yl]-hydroxymethyl]-4-(2-fluorophenyl)-1-methylpyrrolidin-2-one
PubChem CID10182079
Molecular FormulaC22H20FNO4S2
Molecular Weight445.54 g/mol
Exact Mass445.08
IUPAC Name(4R,5R)-5-[(S)-[5-(benzenesulfonyl)thiophen-2-yl]-hydroxymethyl]-4-(2-fluorophenyl)-1-methylpyrrolidin-2-one
SMILESCN1C(=O)C[C@H](c2ccccc2F)[C@@H]1[C@H](O)c1ccc(S(=O)(=O)c2ccccc2)s1
InChIInChI=1S/C22H20FNO4S2/c1-24-19(25)13-16(15-9-5-6-10-17(15)23)21(24)22(26)18-11-12-20(29-18)30(27,28)14-7-3-2-4-8-14/h2-12,16,21-22,26H,13H2,1H3/t16-,21-,22-/m1/s1
InChIKeyYLJLDGJNPAMFFR-NPFVIJTESA-N
XLogP3.77
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-[(S)-[5-(benzenesulfonyl)thiophen-2-yl]-hydroxymethyl]-4-(2-fluorophenyl)-1-methylpyrrolidin-2-one?
The IUPAC name of (4R,5R)-5-[(S)-[5-(benzenesulfonyl)thiophen-2-yl]-hydroxymethyl]-4-(2-fluorophenyl)-1-methylpyrrolidin-2-one (CID 10182079) is (4R,5R)-5-[(S)-[5-(benzenesulfonyl)thiophen-2-yl]-hydroxymethyl]-4-(2-fluorophenyl)-1-methylpyrrolidin-2-one.
What is the SMILES notation for (4R,5R)-5-[(S)-[5-(benzenesulfonyl)thiophen-2-yl]-hydroxymethyl]-4-(2-fluorophenyl)-1-methylpyrrolidin-2-one?
The canonical SMILES for (4R,5R)-5-[(S)-[5-(benzenesulfonyl)thiophen-2-yl]-hydroxymethyl]-4-(2-fluorophenyl)-1-methylpyrrolidin-2-one is CN1C(=O)C[C@H](c2ccccc2F)[C@@H]1[C@H](O)c1ccc(S(=O)(=O)c2ccccc2)s1.
What is the InChIKey of (4R,5R)-5-[(S)-[5-(benzenesulfonyl)thiophen-2-yl]-hydroxymethyl]-4-(2-fluorophenyl)-1-methylpyrrolidin-2-one?
The InChIKey is YLJLDGJNPAMFFR-NPFVIJTESA-N. The full InChI is InChI=1S/C22H20FNO4S2/c1-24-19(25)13-16(15-9-5-6-10-17(15)23)21(24)22(26)18-11-12-20(29-18)30(27,28)14-7-3-2-4-8-14/h2-12,16,21-22,26H,13H2,1H3/t16-,21-,22-/m1/s1.
What are the key properties of (4R,5R)-5-[(S)-[5-(benzenesulfonyl)thiophen-2-yl]-hydroxymethyl]-4-(2-fluorophenyl)-1-methylpyrrolidin-2-one?
(4R,5R)-5-[(S)-[5-(benzenesulfonyl)thiophen-2-yl]-hydroxymethyl]-4-(2-fluorophenyl)-1-methylpyrrolidin-2-one has a molecular weight of 445.54 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-[(S)-[5-(benzenesulfonyl)thiophen-2-yl]-hydroxymethyl]-4-(2-fluorophenyl)-1-methylpyrrolidin-2-one is sourced from PubChem (CID 10182079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).