N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-fluorobenzamide

C23H16BrFN2O3S — CID 23099963

IUPACN-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-fluorobenzamide
SMILESO=C(Nc1ccc(SC2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1)c1ccccc1F
InChIInChI=1S/C23H16BrFN2O3S/c24-14-5-9-16(10-6-14)27-21(28)13-20(23(27)30)31-17-11-7-15(8-12-17)26-22(29)18-3-1-2-4-19(18)25/h1-12,20H,13H2,(H,26,29)
InChIKeyPFOJUJRHAKSOAI-UHFFFAOYSA-N
MW499.36 g/mol
LogP5.26
Rot. Bonds5

About N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-fluorobenzamide

N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-fluorobenzamide (PubChem CID 23099963) has the molecular formula C23H16BrFN2O3S and a molecular weight of 499.36 g/mol. Its IUPAC name is N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-fluorobenzamide
PubChem CID23099963
Molecular FormulaC23H16BrFN2O3S
Molecular Weight499.36 g/mol
Exact Mass498.00
IUPAC NameN-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-fluorobenzamide
SMILESO=C(Nc1ccc(SC2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1)c1ccccc1F
InChIInChI=1S/C23H16BrFN2O3S/c24-14-5-9-16(10-6-14)27-21(28)13-20(23(27)30)31-17-11-7-15(8-12-17)26-22(29)18-3-1-2-4-19(18)25/h1-12,20H,13H2,(H,26,29)
InChIKeyPFOJUJRHAKSOAI-UHFFFAOYSA-N
XLogP5.26
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.36
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 21170501
N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-4-methylbenzamide
CID 23099559
2-[[4-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 99122418
N-[4-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-methylbenzamide
CID 22781964
N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]butanamide
CID 22782076
N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-methoxybenzamide
CID 23101109
2-[[4-[1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 23100475
2,4-dichloro-N-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]benzamide
CID 23100634
N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 23097307
N-[4-[3-(4-acetamidophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 19630691
N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 21169032
2-[[4-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 99128945

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-fluorobenzamide?
The IUPAC name of N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-fluorobenzamide (CID 23099963) is N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-fluorobenzamide?
The canonical SMILES for N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-fluorobenzamide is O=C(Nc1ccc(SC2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1)c1ccccc1F.
What is the InChIKey of N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-fluorobenzamide?
The InChIKey is PFOJUJRHAKSOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrFN2O3S/c24-14-5-9-16(10-6-14)27-21(28)13-20(23(27)30)31-17-11-7-15(8-12-17)26-22(29)18-3-1-2-4-19(18)25/h1-12,20H,13H2,(H,26,29).
What are the key properties of N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-fluorobenzamide?
N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-fluorobenzamide has a molecular weight of 499.36 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-fluorobenzamide is sourced from PubChem (CID 23099963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).