3-(4-chlorophenyl)-1-(4-propan-2-ylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione

C22H22ClNO2S — CID 110571272

IUPAC3-(4-chlorophenyl)-1-(4-propan-2-ylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCC(C)SC1=C(c2ccc(Cl)cc2)C(=O)N(c2ccc(C(C)C)cc2)C1=O
InChIInChI=1S/C22H22ClNO2S/c1-13(2)15-7-11-18(12-8-15)24-21(25)19(16-5-9-17(23)10-6-16)20(22(24)26)27-14(3)4/h5-14H,1-4H3
InChIKeyJICXODXABVMHDY-UHFFFAOYSA-N
MW399.94 g/mol
LogP5.89
Rot. Bonds5

About 3-(4-chlorophenyl)-1-(4-propan-2-ylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione

3-(4-chlorophenyl)-1-(4-propan-2-ylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione (PubChem CID 110571272) has the molecular formula C22H22ClNO2S and a molecular weight of 399.94 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(4-propan-2-ylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(4-propan-2-ylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
PubChem CID110571272
Molecular FormulaC22H22ClNO2S
Molecular Weight399.94 g/mol
Exact Mass399.11
IUPAC Name3-(4-chlorophenyl)-1-(4-propan-2-ylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCC(C)SC1=C(c2ccc(Cl)cc2)C(=O)N(c2ccc(C(C)C)cc2)C1=O
InChIInChI=1S/C22H22ClNO2S/c1-13(2)15-7-11-18(12-8-15)24-21(25)19(16-5-9-17(23)10-6-16)20(22(24)26)27-14(3)4/h5-14H,1-4H3
InChIKeyJICXODXABVMHDY-UHFFFAOYSA-N
XLogP5.89
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.94
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-1-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110570416
1-(4-chlorophenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577522
1,3-bis(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110570858
1-(4-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110575871
N-[4-[1-(4-methylphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide
CID 110563563
4-[3-(4-fluorophenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-1-yl]benzenesulfonamide
CID 110545273
3-(4-chlorophenyl)-1-[2-(4-chlorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110569152
1-(4-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110545694
1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110544850
3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110600077
3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110564982
1-(4-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110557982

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(4-propan-2-ylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-1-(4-propan-2-ylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione (CID 110571272) is 3-(4-chlorophenyl)-1-(4-propan-2-ylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(4-propan-2-ylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-1-(4-propan-2-ylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione is CC(C)SC1=C(c2ccc(Cl)cc2)C(=O)N(c2ccc(C(C)C)cc2)C1=O.
What is the InChIKey of 3-(4-chlorophenyl)-1-(4-propan-2-ylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The InChIKey is JICXODXABVMHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO2S/c1-13(2)15-7-11-18(12-8-15)24-21(25)19(16-5-9-17(23)10-6-16)20(22(24)26)27-14(3)4/h5-14H,1-4H3.
What are the key properties of 3-(4-chlorophenyl)-1-(4-propan-2-ylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
3-(4-chlorophenyl)-1-(4-propan-2-ylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione has a molecular weight of 399.94 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(4-propan-2-ylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110571272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).