(3S,4S)-1-benzyl-3,4-bis[(4-chlorophenyl)sulfanyl]pyrrolidine-2,5-dione

C23H17Cl2NO2S2 — CID 98150978

IUPAC(3S,4S)-1-benzyl-3,4-bis[(4-chlorophenyl)sulfanyl]pyrrolidine-2,5-dione
SMILESO=C1[C@H](Sc2ccc(Cl)cc2)[C@@H](Sc2ccc(Cl)cc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C23H17Cl2NO2S2/c24-16-6-10-18(11-7-16)29-20-21(30-19-12-8-17(25)9-13-19)23(28)26(22(20)27)14-15-4-2-1-3-5-15/h1-13,20-21H,14H2/t20-,21-/m1/s1
InChIKeyCGAFHOTUXQPNQZ-NHCUHLMSSA-N
MW474.43 g/mol
LogP6.18
Rot. Bonds6

About (3S,4S)-1-benzyl-3,4-bis[(4-chlorophenyl)sulfanyl]pyrrolidine-2,5-dione

(3S,4S)-1-benzyl-3,4-bis[(4-chlorophenyl)sulfanyl]pyrrolidine-2,5-dione (PubChem CID 98150978) has the molecular formula C23H17Cl2NO2S2 and a molecular weight of 474.43 g/mol. Its IUPAC name is (3S,4S)-1-benzyl-3,4-bis[(4-chlorophenyl)sulfanyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S,4S)-1-benzyl-3,4-bis[(4-chlorophenyl)sulfanyl]pyrrolidine-2,5-dione
PubChem CID98150978
Molecular FormulaC23H17Cl2NO2S2
Molecular Weight474.43 g/mol
Exact Mass473.01
IUPAC Name(3S,4S)-1-benzyl-3,4-bis[(4-chlorophenyl)sulfanyl]pyrrolidine-2,5-dione
SMILESO=C1[C@H](Sc2ccc(Cl)cc2)[C@@H](Sc2ccc(Cl)cc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C23H17Cl2NO2S2/c24-16-6-10-18(11-7-16)29-20-21(30-19-12-8-17(25)9-13-19)23(28)26(22(20)27)14-15-4-2-1-3-5-15/h1-13,20-21H,14H2/t20-,21-/m1/s1
InChIKeyCGAFHOTUXQPNQZ-NHCUHLMSSA-N
XLogP6.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.43
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-phenylsulfanylpyrrolidine-2,5-dione
CID 86231924
(3S)-3-(4-chlorophenyl)sulfanyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
CID 6922426
1-benzyl-3-(4-chlorophenyl)sulfanyl-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 3787369
(3aS,7aS)-2-benzyl-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 701534
(3aR,7aR)-2-benzyl-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 701536
(3R,4R)-1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione
CID 729946
(5R)-5-benzyl-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126150111
(1R,3aS,6aS)-5-benzyl-1-(4-chlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 27778667
(3aS,7aR)-2-benzyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 795274
1-benzyl-3,4-bis(trimethylsilyl)pyrrolidine-2,5-dione
CID 10544651
[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]azanium
CID 7456285
(3R)-1-benzyl-3-(3-chlorophenyl)pyrrolidine-2,5-dione
CID 53474672

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-benzyl-3,4-bis[(4-chlorophenyl)sulfanyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S,4S)-1-benzyl-3,4-bis[(4-chlorophenyl)sulfanyl]pyrrolidine-2,5-dione (CID 98150978) is (3S,4S)-1-benzyl-3,4-bis[(4-chlorophenyl)sulfanyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S,4S)-1-benzyl-3,4-bis[(4-chlorophenyl)sulfanyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S,4S)-1-benzyl-3,4-bis[(4-chlorophenyl)sulfanyl]pyrrolidine-2,5-dione is O=C1[C@H](Sc2ccc(Cl)cc2)[C@@H](Sc2ccc(Cl)cc2)C(=O)N1Cc1ccccc1.
What is the InChIKey of (3S,4S)-1-benzyl-3,4-bis[(4-chlorophenyl)sulfanyl]pyrrolidine-2,5-dione?
The InChIKey is CGAFHOTUXQPNQZ-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H17Cl2NO2S2/c24-16-6-10-18(11-7-16)29-20-21(30-19-12-8-17(25)9-13-19)23(28)26(22(20)27)14-15-4-2-1-3-5-15/h1-13,20-21H,14H2/t20-,21-/m1/s1.
What are the key properties of (3S,4S)-1-benzyl-3,4-bis[(4-chlorophenyl)sulfanyl]pyrrolidine-2,5-dione?
(3S,4S)-1-benzyl-3,4-bis[(4-chlorophenyl)sulfanyl]pyrrolidine-2,5-dione has a molecular weight of 474.43 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-benzyl-3,4-bis[(4-chlorophenyl)sulfanyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 98150978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).