N-[4-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-4-methoxybenzamide

C28H28N2O5S — CID 23100505

IUPACN-[4-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-4-methoxybenzamide
SMILESCCCCOc1ccc(N2C(=O)CC(Sc3ccc(NC(=O)c4ccc(OC)cc4)cc3)C2=O)cc1
InChIInChI=1S/C28H28N2O5S/c1-3-4-17-35-23-13-9-21(10-14-23)30-26(31)18-25(28(30)33)36-24-15-7-20(8-16-24)29-27(32)19-5-11-22(34-2)12-6-19/h5-16,25H,3-4,17-18H2,1-2H3,(H,29,32)
InChIKeyFQEWUUBHCXUTAM-UHFFFAOYSA-N
MW504.61 g/mol
LogP5.55
Rot. Bonds10

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

N-[4-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-4-methoxybenzamide (PubChem CID 23100505) has the molecular formula C28H28N2O5S and a molecular weight of 504.61 g/mol. Its IUPAC name is N-[4-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-4-methoxybenzamide
PubChem CID23100505
Molecular FormulaC28H28N2O5S
Molecular Weight504.61 g/mol
Exact Mass504.17
IUPAC NameN-[4-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-4-methoxybenzamide
SMILESCCCCOc1ccc(N2C(=O)CC(Sc3ccc(NC(=O)c4ccc(OC)cc4)cc3)C2=O)cc1
InChIInChI=1S/C28H28N2O5S/c1-3-4-17-35-23-13-9-21(10-14-23)30-26(31)18-25(28(30)33)36-24-15-7-20(8-16-24)29-27(32)19-5-11-22(34-2)12-6-19/h5-16,25H,3-4,17-18H2,1-2H3,(H,29,32)
InChIKeyFQEWUUBHCXUTAM-UHFFFAOYSA-N
XLogP5.55
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.61
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099079
N-[4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylphenyl]-4-methoxybenzamide
CID 22779670
N-[4-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-methylbenzamide
CID 22781964
N-[4-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-methoxybenzamide
CID 23098968
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
N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-methoxybenzamide
CID 23101109
N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-4-methylbenzamide
CID 23099559
[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-ethyl-N-(4-methoxyphenyl)carbamimidothioate
CID 4059183
4-[4-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobutanoic acid
CID 22781472
N-[4-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-4-methylbenzamide
CID 23095222
N-[4-[3-(4-acetamidophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 19630691

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-4-methoxybenzamide?
The IUPAC name of N-[4-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-4-methoxybenzamide (CID 23100505) is N-[4-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-4-methoxybenzamide.
What is the SMILES notation for N-[4-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-4-methoxybenzamide?
The canonical SMILES for N-[4-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-4-methoxybenzamide is CCCCOc1ccc(N2C(=O)CC(Sc3ccc(NC(=O)c4ccc(OC)cc4)cc3)C2=O)cc1.
What is the InChIKey of N-[4-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-4-methoxybenzamide?
The InChIKey is FQEWUUBHCXUTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5S/c1-3-4-17-35-23-13-9-21(10-14-23)30-26(31)18-25(28(30)33)36-24-15-7-20(8-16-24)29-27(32)19-5-11-22(34-2)12-6-19/h5-16,25H,3-4,17-18H2,1-2H3,(H,29,32).
What are the key properties of N-[4-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-4-methoxybenzamide?
N-[4-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-4-methoxybenzamide has a molecular weight of 504.61 g/mol, XLogP of 5.55, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-4-methoxybenzamide is sourced from PubChem (CID 23100505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).