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

C30H22FN3O3S — CID 83277870

IUPACN-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
SMILESCc1ccc(NC2=C(Sc3ccc(NC(=O)c4ccccc4)cc3)C(=O)N(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C30H22FN3O3S/c1-19-7-11-22(12-8-19)32-26-27(30(37)34(29(26)36)24-15-9-21(31)10-16-24)38-25-17-13-23(14-18-25)33-28(35)20-5-3-2-4-6-20/h2-18,32H,1H3,(H,33,35)
InChIKeyRNAFEMYYLQACGL-UHFFFAOYSA-N
MW523.59 g/mol
LogP6.38
Rot. Bonds7

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

N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide (PubChem CID 83277870) has the molecular formula C30H22FN3O3S and a molecular weight of 523.59 g/mol. Its IUPAC name is N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide.

Molecular Properties

Compound NameN-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
PubChem CID83277870
Molecular FormulaC30H22FN3O3S
Molecular Weight523.59 g/mol
Exact Mass523.14
IUPAC NameN-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
SMILESCc1ccc(NC2=C(Sc3ccc(NC(=O)c4ccccc4)cc3)C(=O)N(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C30H22FN3O3S/c1-19-7-11-22(12-8-19)32-26-27(30(37)34(29(26)36)24-15-9-21(31)10-16-24)38-25-17-13-23(14-18-25)33-28(35)20-5-3-2-4-6-20/h2-18,32H,1H3,(H,33,35)
InChIKeyRNAFEMYYLQACGL-UHFFFAOYSA-N
XLogP6.38
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.59
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277817
N-[4-[4-(4-methylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277872
N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide
CID 83278984
3-chloro-N-[4-[4-(4-fluoroanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83278992
N-[4-[4-(4-fluoroanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide
CID 83274661
4-fluoro-N-[4-[1-(4-fluorophenyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83276081
N-[3-[4-(4-fluoroanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83275324
N-[3-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
CID 83277724
1-(4-fluorophenyl)-3-(4-methoxyanilino)-4-(4-methylphenyl)sulfanylpyrrole-2,5-dione
CID 1193456
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-[4-[4-(4-methylanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277866

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?
The IUPAC name of N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide (CID 83277870) is N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide.
What is the SMILES notation for N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?
The canonical SMILES for N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide is Cc1ccc(NC2=C(Sc3ccc(NC(=O)c4ccccc4)cc3)C(=O)N(c3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?
The InChIKey is RNAFEMYYLQACGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22FN3O3S/c1-19-7-11-22(12-8-19)32-26-27(30(37)34(29(26)36)24-15-9-21(31)10-16-24)38-25-17-13-23(14-18-25)33-28(35)20-5-3-2-4-6-20/h2-18,32H,1H3,(H,33,35).
What are the key properties of N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?
N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide has a molecular weight of 523.59 g/mol, XLogP of 6.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 83277870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).