N-(4-bromophenyl)-3-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide

C21H21BrN2O4S — CID 51562138

IUPACN-(4-bromophenyl)-3-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide
SMILESCCOc1ccc(N2C(=O)C[C@H](SCCC(=O)Nc3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C21H21BrN2O4S/c1-2-28-17-9-7-16(8-10-17)24-20(26)13-18(21(24)27)29-12-11-19(25)23-15-5-3-14(22)4-6-15/h3-10,18H,2,11-13H2,1H3,(H,23,25)/t18-/m0/s1
InChIKeyJLLUVUCNTRQVHA-SFHVURJKSA-N
MW477.38 g/mol
LogP4.24
Rot. Bonds8

About N-(4-bromophenyl)-3-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide

N-(4-bromophenyl)-3-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide (PubChem CID 51562138) has the molecular formula C21H21BrN2O4S and a molecular weight of 477.38 g/mol. Its IUPAC name is N-(4-bromophenyl)-3-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-3-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide
PubChem CID51562138
Molecular FormulaC21H21BrN2O4S
Molecular Weight477.38 g/mol
Exact Mass476.04
IUPAC NameN-(4-bromophenyl)-3-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide
SMILESCCOc1ccc(N2C(=O)C[C@H](SCCC(=O)Nc3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C21H21BrN2O4S/c1-2-28-17-9-7-16(8-10-17)24-20(26)13-18(21(24)27)29-12-11-19(25)23-15-5-3-14(22)4-6-15/h3-10,18H,2,11-13H2,1H3,(H,23,25)/t18-/m0/s1
InChIKeyJLLUVUCNTRQVHA-SFHVURJKSA-N
XLogP4.24
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.38
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 1243819
3-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(2-ethylphenyl)propanamide
CID 6456853
N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]butanamide
CID 22782076
4-[4-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobutanoic acid
CID 22781472
N-(2-chloro-4,6-dimethylphenyl)-3-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide
CID 2983186
N-(4-butylphenyl)-3-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide
CID 92514907
3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide
CID 51562434
N-[4-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 22781255
3-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 7366811
N-(4-bromophenyl)-2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetamide
CID 1070809
3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-N-(4-fluorophenyl)propanamide
CID 7372003
N-(4-chlorophenyl)-2-[(3R)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 40617754

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide?
The IUPAC name of N-(4-bromophenyl)-3-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide (CID 51562138) is N-(4-bromophenyl)-3-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide.
What is the SMILES notation for N-(4-bromophenyl)-3-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide?
The canonical SMILES for N-(4-bromophenyl)-3-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide is CCOc1ccc(N2C(=O)C[C@H](SCCC(=O)Nc3ccc(Br)cc3)C2=O)cc1.
What is the InChIKey of N-(4-bromophenyl)-3-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide?
The InChIKey is JLLUVUCNTRQVHA-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21BrN2O4S/c1-2-28-17-9-7-16(8-10-17)24-20(26)13-18(21(24)27)29-12-11-19(25)23-15-5-3-14(22)4-6-15/h3-10,18H,2,11-13H2,1H3,(H,23,25)/t18-/m0/s1.
What are the key properties of N-(4-bromophenyl)-3-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide?
N-(4-bromophenyl)-3-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide has a molecular weight of 477.38 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-3-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide is sourced from PubChem (CID 51562138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).