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

C20H19BrN2O3S — CID 22782076

IUPACN-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]butanamide
SMILESCCCC(=O)Nc1ccc(SC2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C20H19BrN2O3S/c1-2-3-18(24)22-14-6-10-16(11-7-14)27-17-12-19(25)23(20(17)26)15-8-4-13(21)5-9-15/h4-11,17H,2-3,12H2,1H3,(H,22,24)
InChIKeyYPMHNEOEZYGMDE-UHFFFAOYSA-N
MW447.35 g/mol
LogP4.61
Rot. Bonds6

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

N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]butanamide (PubChem CID 22782076) has the molecular formula C20H19BrN2O3S and a molecular weight of 447.35 g/mol. Its IUPAC name is N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]butanamide.

Molecular Properties

Compound NameN-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]butanamide
PubChem CID22782076
Molecular FormulaC20H19BrN2O3S
Molecular Weight447.35 g/mol
Exact Mass446.03
IUPAC NameN-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]butanamide
SMILESCCCC(=O)Nc1ccc(SC2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C20H19BrN2O3S/c1-2-3-18(24)22-14-6-10-16(11-7-14)27-17-12-19(25)23(20(17)26)15-8-4-13(21)5-9-15/h4-11,17H,2-3,12H2,1H3,(H,22,24)
InChIKeyYPMHNEOEZYGMDE-UHFFFAOYSA-N
XLogP4.61
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.35
LogP ≤ 54.61
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

N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 23097307
N-(4-bromophenyl)-3-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide
CID 51562138
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]-4-methylbenzamide
CID 23099559
4-[4-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobutanoic acid
CID 22781472
N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-fluorobenzamide
CID 23099963
2-(4-chlorophenyl)-N-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]acetamide
CID 23098457
N-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 21167600
N-(4-bromophenyl)-2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetamide
CID 1070809
N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 21169032
N-[4-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 22781255
N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-methoxybenzamide
CID 23101109

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]butanamide?
The IUPAC name of N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]butanamide (CID 22782076) is N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]butanamide.
What is the SMILES notation for N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]butanamide?
The canonical SMILES for N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]butanamide is CCCC(=O)Nc1ccc(SC2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1.
What is the InChIKey of N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]butanamide?
The InChIKey is YPMHNEOEZYGMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O3S/c1-2-3-18(24)22-14-6-10-16(11-7-14)27-17-12-19(25)23(20(17)26)15-8-4-13(21)5-9-15/h4-11,17H,2-3,12H2,1H3,(H,22,24).
What are the key properties of N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]butanamide?
N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]butanamide has a molecular weight of 447.35 g/mol, XLogP of 4.61, 6 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]butanamide is sourced from PubChem (CID 22782076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).