(3S,4R)-3-(benzenesulfonyl)-1-benzyl-4-phenylpyrrolidin-2-one

C23H21NO3S — CID 134924580

IUPAC(3S,4R)-3-(benzenesulfonyl)-1-benzyl-4-phenylpyrrolidin-2-one
SMILESO=C1[C@@H](S(=O)(=O)c2ccccc2)[C@H](c2ccccc2)CN1Cc1ccccc1
InChIInChI=1S/C23H21NO3S/c25-23-22(28(26,27)20-14-8-3-9-15-20)21(19-12-6-2-7-13-19)17-24(23)16-18-10-4-1-5-11-18/h1-15,21-22H,16-17H2/t21-,22-/m0/s1
InChIKeyBWCQYVKUDCAPGD-VXKWHMMOSA-N
MW391.49 g/mol
LogP3.66
Rot. Bonds5

About (3S,4R)-3-(benzenesulfonyl)-1-benzyl-4-phenylpyrrolidin-2-one

(3S,4R)-3-(benzenesulfonyl)-1-benzyl-4-phenylpyrrolidin-2-one (PubChem CID 134924580) has the molecular formula C23H21NO3S and a molecular weight of 391.49 g/mol. Its IUPAC name is (3S,4R)-3-(benzenesulfonyl)-1-benzyl-4-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-(benzenesulfonyl)-1-benzyl-4-phenylpyrrolidin-2-one
PubChem CID134924580
Molecular FormulaC23H21NO3S
Molecular Weight391.49 g/mol
Exact Mass391.12
IUPAC Name(3S,4R)-3-(benzenesulfonyl)-1-benzyl-4-phenylpyrrolidin-2-one
SMILESO=C1[C@@H](S(=O)(=O)c2ccccc2)[C@H](c2ccccc2)CN1Cc1ccccc1
InChIInChI=1S/C23H21NO3S/c25-23-22(28(26,27)20-14-8-3-9-15-20)21(19-12-6-2-7-13-19)17-24(23)16-18-10-4-1-5-11-18/h1-15,21-22H,16-17H2/t21-,22-/m0/s1
InChIKeyBWCQYVKUDCAPGD-VXKWHMMOSA-N
XLogP3.66
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(benzenesulfonyl)-1-benzyl-4-phenylpyrrolidin-2-one?
The IUPAC name of (3S,4R)-3-(benzenesulfonyl)-1-benzyl-4-phenylpyrrolidin-2-one (CID 134924580) is (3S,4R)-3-(benzenesulfonyl)-1-benzyl-4-phenylpyrrolidin-2-one.
What is the SMILES notation for (3S,4R)-3-(benzenesulfonyl)-1-benzyl-4-phenylpyrrolidin-2-one?
The canonical SMILES for (3S,4R)-3-(benzenesulfonyl)-1-benzyl-4-phenylpyrrolidin-2-one is O=C1[C@@H](S(=O)(=O)c2ccccc2)[C@H](c2ccccc2)CN1Cc1ccccc1.
What is the InChIKey of (3S,4R)-3-(benzenesulfonyl)-1-benzyl-4-phenylpyrrolidin-2-one?
The InChIKey is BWCQYVKUDCAPGD-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H21NO3S/c25-23-22(28(26,27)20-14-8-3-9-15-20)21(19-12-6-2-7-13-19)17-24(23)16-18-10-4-1-5-11-18/h1-15,21-22H,16-17H2/t21-,22-/m0/s1.
What are the key properties of (3S,4R)-3-(benzenesulfonyl)-1-benzyl-4-phenylpyrrolidin-2-one?
(3S,4R)-3-(benzenesulfonyl)-1-benzyl-4-phenylpyrrolidin-2-one has a molecular weight of 391.49 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(benzenesulfonyl)-1-benzyl-4-phenylpyrrolidin-2-one is sourced from PubChem (CID 134924580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).