N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide

C26H21BrFN3O3S — CID 83272875

IUPACN-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide
SMILESCC(C)N1C(=O)C(Nc2ccc(Br)cc2)=C(Sc2ccc(NC(=O)c3ccc(F)cc3)cc2)C1=O
InChIInChI=1S/C26H21BrFN3O3S/c1-15(2)31-25(33)22(29-19-9-5-17(27)6-10-19)23(26(31)34)35-21-13-11-20(12-14-21)30-24(32)16-3-7-18(28)8-4-16/h3-15,29H,1-2H3,(H,30,32)
InChIKeyJSALCPXLGZAGKA-UHFFFAOYSA-N
MW554.44 g/mol
LogP6.03
Rot. Bonds7

About N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide

N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide (PubChem CID 83272875) has the molecular formula C26H21BrFN3O3S and a molecular weight of 554.44 g/mol. Its IUPAC name is N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide
PubChem CID83272875
Molecular FormulaC26H21BrFN3O3S
Molecular Weight554.44 g/mol
Exact Mass553.05
IUPAC NameN-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide
SMILESCC(C)N1C(=O)C(Nc2ccc(Br)cc2)=C(Sc2ccc(NC(=O)c3ccc(F)cc3)cc2)C1=O
InChIInChI=1S/C26H21BrFN3O3S/c1-15(2)31-25(33)22(29-19-9-5-17(27)6-10-19)23(26(31)34)35-21-13-11-20(12-14-21)30-24(32)16-3-7-18(28)8-4-16/h3-15,29H,1-2H3,(H,30,32)
InChIKeyJSALCPXLGZAGKA-UHFFFAOYSA-N
XLogP6.03
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.44
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide
CID 83277435
N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]benzamide
CID 83272877
N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide
CID 83278984
N-[4-[4-(4-methylanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide
CID 83277820
N-[3-[4-(4-bromoanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide
CID 83272770
N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide
CID 83278968
N-[4-[4-(4-methoxyanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
CID 83275222
4-fluoro-N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277817
4-fluoro-N-[4-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83275215
4-fluoro-N-[4-[1-(3-methoxypropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]benzamide
CID 83274319
2-chloro-N-[4-[4-(4-methylanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277873
N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277870

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide?
The IUPAC name of N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide (CID 83272875) is N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide is CC(C)N1C(=O)C(Nc2ccc(Br)cc2)=C(Sc2ccc(NC(=O)c3ccc(F)cc3)cc2)C1=O.
What is the InChIKey of N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide?
The InChIKey is JSALCPXLGZAGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrFN3O3S/c1-15(2)31-25(33)22(29-19-9-5-17(27)6-10-19)23(26(31)34)35-21-13-11-20(12-14-21)30-24(32)16-3-7-18(28)8-4-16/h3-15,29H,1-2H3,(H,30,32).
What are the key properties of N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide?
N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide has a molecular weight of 554.44 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide is sourced from PubChem (CID 83272875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).