4-fluoro-N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide

C30H21F2N3O3S — CID 83277817

IUPAC4-fluoro-N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
SMILESCc1ccc(NC2=C(Sc3ccc(NC(=O)c4ccc(F)cc4)cc3)C(=O)N(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C30H21F2N3O3S/c1-18-2-10-22(11-3-18)33-26-27(30(38)35(29(26)37)24-14-8-21(32)9-15-24)39-25-16-12-23(13-17-25)34-28(36)19-4-6-20(31)7-5-19/h2-17,33H,1H3,(H,34,36)
InChIKeyMOHFLKOWBIYGHA-UHFFFAOYSA-N
MW541.58 g/mol
LogP6.51
Rot. Bonds7

About 4-fluoro-N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide

4-fluoro-N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide (PubChem CID 83277817) has the molecular formula C30H21F2N3O3S and a molecular weight of 541.58 g/mol. Its IUPAC name is 4-fluoro-N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
PubChem CID83277817
Molecular FormulaC30H21F2N3O3S
Molecular Weight541.58 g/mol
Exact Mass541.13
IUPAC Name4-fluoro-N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
SMILESCc1ccc(NC2=C(Sc3ccc(NC(=O)c4ccc(F)cc4)cc3)C(=O)N(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C30H21F2N3O3S/c1-18-2-10-22(11-3-18)33-26-27(30(38)35(29(26)37)24-14-8-21(32)9-15-24)39-25-16-12-23(13-17-25)34-28(36)19-4-6-20(31)7-5-19/h2-17,33H,1H3,(H,34,36)
InChIKeyMOHFLKOWBIYGHA-UHFFFAOYSA-N
XLogP6.51
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.58
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-fluoro-N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide 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-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277870
N-[4-[4-(4-methylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277872
4-fluoro-N-[4-[1-(4-fluorophenyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83276081
N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide
CID 83278984
N-[3-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
CID 83277724
3-chloro-N-[4-[4-(4-fluoroanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83278992
1-(4-fluorophenyl)-3-(4-methoxyanilino)-4-(4-methylphenyl)sulfanylpyrrole-2,5-dione
CID 1193456
N-[4-[4-(4-fluoroanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide
CID 83274661
N-[4-[4-(2,4-dimethoxyanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methoxybenzamide
CID 83274721
N-[4-(4-anilino-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylphenyl]-4-methoxybenzamide
CID 83275041
N-[3-[4-anilino-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide
CID 71959269
N-[3-[4-(4-fluoroanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83275324

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?
The IUPAC name of 4-fluoro-N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide (CID 83277817) is 4-fluoro-N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?
The canonical SMILES for 4-fluoro-N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide is Cc1ccc(NC2=C(Sc3ccc(NC(=O)c4ccc(F)cc4)cc3)C(=O)N(c3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of 4-fluoro-N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?
The InChIKey is MOHFLKOWBIYGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F2N3O3S/c1-18-2-10-22(11-3-18)33-26-27(30(38)35(29(26)37)24-14-8-21(32)9-15-24)39-25-16-12-23(13-17-25)34-28(36)19-4-6-20(31)7-5-19/h2-17,33H,1H3,(H,34,36).
What are the key properties of 4-fluoro-N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?
4-fluoro-N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide has a molecular weight of 541.58 g/mol, XLogP of 6.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 83277817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).