1-cyclooctyl-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione

C24H24N2O4S — CID 110541560

IUPAC1-cyclooctyl-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione
SMILESO=C1C(Sc2ccccc2)=C(c2ccc([N+](=O)[O-])cc2)C(=O)N1C1CCCCCCC1
InChIInChI=1S/C24H24N2O4S/c27-23-21(17-13-15-19(16-14-17)26(29)30)22(31-20-11-7-4-8-12-20)24(28)25(23)18-9-5-2-1-3-6-10-18/h4,7-8,11-16,18H,1-3,5-6,9-10H2
InChIKeyLSOSGTYJNFLACS-UHFFFAOYSA-N
MW436.53 g/mol
LogP5.58
Rot. Bonds5

About 1-cyclooctyl-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione

1-cyclooctyl-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione (PubChem CID 110541560) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is 1-cyclooctyl-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-cyclooctyl-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione
PubChem CID110541560
Molecular FormulaC24H24N2O4S
Molecular Weight436.53 g/mol
Exact Mass436.15
IUPAC Name1-cyclooctyl-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione
SMILESO=C1C(Sc2ccccc2)=C(c2ccc([N+](=O)[O-])cc2)C(=O)N1C1CCCCCCC1
InChIInChI=1S/C24H24N2O4S/c27-23-21(17-13-15-19(16-14-17)26(29)30)22(31-20-11-7-4-8-12-20)24(28)25(23)18-9-5-2-1-3-6-10-18/h4,7-8,11-16,18H,1-3,5-6,9-10H2
InChIKeyLSOSGTYJNFLACS-UHFFFAOYSA-N
XLogP5.58
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.53
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-cycloheptyl-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575379
1-(4-methylphenyl)-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110542555
3-[benzyl(methyl)amino]-1-cyclooctyl-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541553
1-cyclohexyl-3-(2-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110566056
1-cyclooctyl-3-(2,3-dihydroindol-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541557
1-cycloheptyl-3-(2,3-dihydroindol-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541532
1-cycloheptyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541519
1-cycloheptyl-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541523
1-(2-methoxyethyl)-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110541447
1-cyclohexyl-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110559627
1-cycloheptyl-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110559665
1-cyclooctyl-3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541549

Frequently Asked Questions

What is the IUPAC name of 1-cyclooctyl-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The IUPAC name of 1-cyclooctyl-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione (CID 110541560) is 1-cyclooctyl-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-cyclooctyl-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-cyclooctyl-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione is O=C1C(Sc2ccccc2)=C(c2ccc([N+](=O)[O-])cc2)C(=O)N1C1CCCCCCC1.
What is the InChIKey of 1-cyclooctyl-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The InChIKey is LSOSGTYJNFLACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4S/c27-23-21(17-13-15-19(16-14-17)26(29)30)22(31-20-11-7-4-8-12-20)24(28)25(23)18-9-5-2-1-3-6-10-18/h4,7-8,11-16,18H,1-3,5-6,9-10H2.
What are the key properties of 1-cyclooctyl-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione?
1-cyclooctyl-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione has a molecular weight of 436.53 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclooctyl-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110541560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).