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

C22H21NO4S2 — CID 10113340

IUPAC(4R,5R)-5-[(S)-[5-(benzenesulfonyl)thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one
SMILESCN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1ccc(S(=O)(=O)c2ccccc2)s1
InChIInChI=1S/C22H21NO4S2/c1-23-19(24)14-17(15-8-4-2-5-9-15)21(23)22(25)18-12-13-20(28-18)29(26,27)16-10-6-3-7-11-16/h2-13,17,21-22,25H,14H2,1H3/t17-,21-,22-/m1/s1
InChIKeyHSIRMAVTZOFUEE-ZPMCFJSWSA-N
MW427.55 g/mol
LogP3.63
Rot. Bonds5

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

(4R,5R)-5-[(S)-[5-(benzenesulfonyl)thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one (PubChem CID 10113340) has the molecular formula C22H21NO4S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is (4R,5R)-5-[(S)-[5-(benzenesulfonyl)thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5R)-5-[(S)-[5-(benzenesulfonyl)thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one
PubChem CID10113340
Molecular FormulaC22H21NO4S2
Molecular Weight427.55 g/mol
Exact Mass427.09
IUPAC Name(4R,5R)-5-[(S)-[5-(benzenesulfonyl)thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one
SMILESCN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1ccc(S(=O)(=O)c2ccccc2)s1
InChIInChI=1S/C22H21NO4S2/c1-23-19(24)14-17(15-8-4-2-5-9-15)21(23)22(25)18-12-13-20(28-18)29(26,27)16-10-6-3-7-11-16/h2-13,17,21-22,25H,14H2,1H3/t17-,21-,22-/m1/s1
InChIKeyHSIRMAVTZOFUEE-ZPMCFJSWSA-N
XLogP3.63
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.63
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]-1-methyl-4-phenylpyrrolidin-2-one?
The IUPAC name of (4R,5R)-5-[(S)-[5-(benzenesulfonyl)thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one (CID 10113340) is (4R,5R)-5-[(S)-[5-(benzenesulfonyl)thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one.
What is the SMILES notation for (4R,5R)-5-[(S)-[5-(benzenesulfonyl)thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one?
The canonical SMILES for (4R,5R)-5-[(S)-[5-(benzenesulfonyl)thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one is CN1C(=O)C[C@H](c2ccccc2)[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]-1-methyl-4-phenylpyrrolidin-2-one?
The InChIKey is HSIRMAVTZOFUEE-ZPMCFJSWSA-N. The full InChI is InChI=1S/C22H21NO4S2/c1-23-19(24)14-17(15-8-4-2-5-9-15)21(23)22(25)18-12-13-20(28-18)29(26,27)16-10-6-3-7-11-16/h2-13,17,21-22,25H,14H2,1H3/t17-,21-,22-/m1/s1.
What are the key properties of (4R,5R)-5-[(S)-[5-(benzenesulfonyl)thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one?
(4R,5R)-5-[(S)-[5-(benzenesulfonyl)thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one has a molecular weight of 427.55 g/mol, XLogP of 3.63, 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]-1-methyl-4-phenylpyrrolidin-2-one is sourced from PubChem (CID 10113340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).