(3R)-3-(4-benzhydrylpiperazin-1-yl)-1-(2-phenylsulfanylphenyl)pyrrolidine-2,5-dione

C33H31N3O2S — CID 98058728

IUPAC(3R)-3-(4-benzhydrylpiperazin-1-yl)-1-(2-phenylsulfanylphenyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1ccccc1Sc1ccccc1
InChIInChI=1S/C33H31N3O2S/c37-31-24-29(33(38)36(31)28-18-10-11-19-30(28)39-27-16-8-3-9-17-27)34-20-22-35(23-21-34)32(25-12-4-1-5-13-25)26-14-6-2-7-15-26/h1-19,29,32H,20-24H2/t29-/m1/s1
InChIKeyWRJVFYCWAFKQGZ-GDLZYMKVSA-N
MW533.70 g/mol
LogP5.88
Rot. Bonds7

About (3R)-3-(4-benzhydrylpiperazin-1-yl)-1-(2-phenylsulfanylphenyl)pyrrolidine-2,5-dione

(3R)-3-(4-benzhydrylpiperazin-1-yl)-1-(2-phenylsulfanylphenyl)pyrrolidine-2,5-dione (PubChem CID 98058728) has the molecular formula C33H31N3O2S and a molecular weight of 533.70 g/mol. Its IUPAC name is (3R)-3-(4-benzhydrylpiperazin-1-yl)-1-(2-phenylsulfanylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-(4-benzhydrylpiperazin-1-yl)-1-(2-phenylsulfanylphenyl)pyrrolidine-2,5-dione
PubChem CID98058728
Molecular FormulaC33H31N3O2S
Molecular Weight533.70 g/mol
Exact Mass533.21
IUPAC Name(3R)-3-(4-benzhydrylpiperazin-1-yl)-1-(2-phenylsulfanylphenyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1ccccc1Sc1ccccc1
InChIInChI=1S/C33H31N3O2S/c37-31-24-29(33(38)36(31)28-18-10-11-19-30(28)39-27-16-8-3-9-17-27)34-20-22-35(23-21-34)32(25-12-4-1-5-13-25)26-14-6-2-7-15-26/h1-19,29,32H,20-24H2/t29-/m1/s1
InChIKeyWRJVFYCWAFKQGZ-GDLZYMKVSA-N
XLogP5.88
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.70
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(4-benzhydrylpiperazin-1-yl)-1-(2,3-dichlorophenyl)pyrrolidine-2,5-dione
CID 1292395
(3R)-3-(4-benzhydrylpiperazin-1-yl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione
CID 1238179
3-(4-benzhydrylpiperazin-1-yl)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 2849630
(3R)-3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1-(4-iodophenyl)pyrrolidine-2,5-dione
CID 1388367
(3S)-3-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1-(4-iodophenyl)pyrrolidine-2,5-dione
CID 1388366
(3R)-3-(4-benzhydrylpiperazin-1-yl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,5-dione
CID 1256195
(3R)-3-(4-benzhydrylpiperazin-1-yl)-1-[4-[chloro(difluoro)methoxy]phenyl]pyrrolidine-2,5-dione
CID 1038557
1-(4-phenylsulfanylphenyl)-3-pyrrolidin-1-ylpyrrolidine-2,5-dione
CID 13220406
(3R)-3-(4-benzhydrylpiperazin-1-yl)-1-(4-morpholin-4-ylsulfonylphenyl)pyrrolidine-2,5-dione
CID 98124634
(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(2-methylsulfanylphenyl)pyrrolidine-2,5-dione
CID 51575256
[2-(4-bromophenyl)-2-oxoethyl] 4-[3-(4-benzhydrylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21172724
[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(4-benzhydrylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21171988

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-benzhydrylpiperazin-1-yl)-1-(2-phenylsulfanylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-(4-benzhydrylpiperazin-1-yl)-1-(2-phenylsulfanylphenyl)pyrrolidine-2,5-dione (CID 98058728) is (3R)-3-(4-benzhydrylpiperazin-1-yl)-1-(2-phenylsulfanylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-(4-benzhydrylpiperazin-1-yl)-1-(2-phenylsulfanylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-(4-benzhydrylpiperazin-1-yl)-1-(2-phenylsulfanylphenyl)pyrrolidine-2,5-dione is O=C1C[C@@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1ccccc1Sc1ccccc1.
What is the InChIKey of (3R)-3-(4-benzhydrylpiperazin-1-yl)-1-(2-phenylsulfanylphenyl)pyrrolidine-2,5-dione?
The InChIKey is WRJVFYCWAFKQGZ-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H31N3O2S/c37-31-24-29(33(38)36(31)28-18-10-11-19-30(28)39-27-16-8-3-9-17-27)34-20-22-35(23-21-34)32(25-12-4-1-5-13-25)26-14-6-2-7-15-26/h1-19,29,32H,20-24H2/t29-/m1/s1.
What are the key properties of (3R)-3-(4-benzhydrylpiperazin-1-yl)-1-(2-phenylsulfanylphenyl)pyrrolidine-2,5-dione?
(3R)-3-(4-benzhydrylpiperazin-1-yl)-1-(2-phenylsulfanylphenyl)pyrrolidine-2,5-dione has a molecular weight of 533.70 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-benzhydrylpiperazin-1-yl)-1-(2-phenylsulfanylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 98058728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).