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

C29H19BrFN3O3S — CID 83278984

IUPACN-[4-[4-(4-bromoanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide
SMILESO=C(Nc1ccc(SC2=C(Nc3ccc(Br)cc3)C(=O)N(c3ccccc3)C2=O)cc1)c1ccc(F)cc1
InChIInChI=1S/C29H19BrFN3O3S/c30-19-8-12-21(13-9-19)32-25-26(29(37)34(28(25)36)23-4-2-1-3-5-23)38-24-16-14-22(15-17-24)33-27(35)18-6-10-20(31)11-7-18/h1-17,32H,(H,33,35)
InChIKeyAWCQPHKBERDRLO-UHFFFAOYSA-N
MW588.46 g/mol
LogP6.83
Rot. Bonds7

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

N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide (PubChem CID 83278984) has the molecular formula C29H19BrFN3O3S and a molecular weight of 588.46 g/mol. Its IUPAC name is N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[4-(4-bromoanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide
PubChem CID83278984
Molecular FormulaC29H19BrFN3O3S
Molecular Weight588.46 g/mol
Exact Mass587.03
IUPAC NameN-[4-[4-(4-bromoanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide
SMILESO=C(Nc1ccc(SC2=C(Nc3ccc(Br)cc3)C(=O)N(c3ccccc3)C2=O)cc1)c1ccc(F)cc1
InChIInChI=1S/C29H19BrFN3O3S/c30-19-8-12-21(13-9-19)32-25-26(29(37)34(28(25)36)23-4-2-1-3-5-23)38-24-16-14-22(15-17-24)33-27(35)18-6-10-20(31)11-7-18/h1-17,32H,(H,33,35)
InChIKeyAWCQPHKBERDRLO-UHFFFAOYSA-N
XLogP6.83
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.46
LogP ≤ 56.83
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

N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277870
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-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide
CID 83272875
N-[4-(4-anilino-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylphenyl]-4-methoxybenzamide
CID 83275041
3-chloro-N-[4-[4-(4-fluoroanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83278992
N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide
CID 83278968
N-[4-[4-(4-fluoroanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide
CID 83274661
N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]benzamide
CID 83272877
N-[3-[4-(4-fluoroanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83275324
4-bromo-N-[3-[4-(4-bromoanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83275314
4-fluoro-N-[4-[1-(4-fluorophenyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83276081

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide?
The IUPAC name of N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide (CID 83278984) is N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide is O=C(Nc1ccc(SC2=C(Nc3ccc(Br)cc3)C(=O)N(c3ccccc3)C2=O)cc1)c1ccc(F)cc1.
What is the InChIKey of N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide?
The InChIKey is AWCQPHKBERDRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19BrFN3O3S/c30-19-8-12-21(13-9-19)32-25-26(29(37)34(28(25)36)23-4-2-1-3-5-23)38-24-16-14-22(15-17-24)33-27(35)18-6-10-20(31)11-7-18/h1-17,32H,(H,33,35).
What are the key properties of N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide?
N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide has a molecular weight of 588.46 g/mol, XLogP of 6.83, 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-phenylpyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide is sourced from PubChem (CID 83278984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).