4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-iodophenyl)benzamide

C24H17ClIN3O3 — CID 1194956

IUPAC4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-iodophenyl)benzamide
SMILESO=C(Nc1ccc(I)cc1)c1ccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C24H17ClIN3O3/c25-20-21(24(32)29(23(20)31)14-15-4-2-1-3-5-15)27-18-10-6-16(7-11-18)22(30)28-19-12-8-17(26)9-13-19/h1-13,27H,14H2,(H,28,30)
InChIKeyBHQUMSZSISKJEY-UHFFFAOYSA-N
MW557.78 g/mol
LogP4.97
Rot. Bonds6

About 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-iodophenyl)benzamide

4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-iodophenyl)benzamide (PubChem CID 1194956) has the molecular formula C24H17ClIN3O3 and a molecular weight of 557.78 g/mol. Its IUPAC name is 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-iodophenyl)benzamide.

Molecular Properties

Compound Name4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-iodophenyl)benzamide
PubChem CID1194956
Molecular FormulaC24H17ClIN3O3
Molecular Weight557.78 g/mol
Exact Mass557.00
IUPAC Name4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-iodophenyl)benzamide
SMILESO=C(Nc1ccc(I)cc1)c1ccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C24H17ClIN3O3/c25-20-21(24(32)29(23(20)31)14-15-4-2-1-3-5-15)27-18-10-6-16(7-11-18)22(30)28-19-12-8-17(26)9-13-19/h1-13,27H,14H2,(H,28,30)
InChIKeyBHQUMSZSISKJEY-UHFFFAOYSA-N
XLogP4.97
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.78
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(3-chlorophenyl)benzamide
CID 1194953
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2-ethylphenyl)benzamide
CID 1194962
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2,4-dimethylphenyl)benzamide
CID 1194939
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2,4,6-trimethylphenyl)benzamide
CID 1178256
4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-phenylbenzamide
CID 1408099
3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-fluorophenyl)benzamide
CID 1194865
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-[(1S)-1-phenylethyl]benzamide
CID 1178263
3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-sulfamoylphenyl)benzamide
CID 1194898
methyl 3-[[3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]benzoyl]amino]benzoate
CID 1194869
4-[[4-chloro-2,5-dioxo-1-(2-phenylethyl)pyrrol-3-yl]amino]-N-(2-methoxyphenyl)benzamide
CID 1194917
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-phenylbenzamide
CID 2995396
3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(3-chloro-4-fluorophenyl)-4-methylbenzamide
CID 1407640

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-iodophenyl)benzamide?
The IUPAC name of 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-iodophenyl)benzamide (CID 1194956) is 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-iodophenyl)benzamide.
What is the SMILES notation for 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-iodophenyl)benzamide?
The canonical SMILES for 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-iodophenyl)benzamide is O=C(Nc1ccc(I)cc1)c1ccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)cc1.
What is the InChIKey of 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-iodophenyl)benzamide?
The InChIKey is BHQUMSZSISKJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClIN3O3/c25-20-21(24(32)29(23(20)31)14-15-4-2-1-3-5-15)27-18-10-6-16(7-11-18)22(30)28-19-12-8-17(26)9-13-19/h1-13,27H,14H2,(H,28,30).
What are the key properties of 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-iodophenyl)benzamide?
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-iodophenyl)benzamide has a molecular weight of 557.78 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-iodophenyl)benzamide is sourced from PubChem (CID 1194956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).