[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-methylphenyl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidothioate

C27H28N4O5S2 — CID 138497021

IUPAC[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-methylphenyl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidothioate
SMILESCOc1ccc(N2C(=O)CC(S/C(=N\CCc3ccc(S(N)(=O)=O)cc3)Nc3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C27H28N4O5S2/c1-18-3-7-20(8-4-18)30-27(29-16-15-19-5-13-23(14-6-19)38(28,34)35)37-24-17-25(32)31(26(24)33)21-9-11-22(36-2)12-10-21/h3-14,24H,15-17H2,1-2H3,(H,29,30)(H2,28,34,35)
InChIKeyHVIFRFPEGHOMTJ-UHFFFAOYSA-N
MW552.68 g/mol
LogP3.73
Rot. Bonds8

About [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-methylphenyl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidothioate

[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-methylphenyl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidothioate (PubChem CID 138497021) has the molecular formula C27H28N4O5S2 and a molecular weight of 552.68 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-methylphenyl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidothioate.

Molecular Properties

Compound Name[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-methylphenyl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidothioate
PubChem CID138497021
Molecular FormulaC27H28N4O5S2
Molecular Weight552.68 g/mol
Exact Mass552.15
IUPAC Name[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-methylphenyl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidothioate
SMILESCOc1ccc(N2C(=O)CC(S/C(=N\CCc3ccc(S(N)(=O)=O)cc3)Nc3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C27H28N4O5S2/c1-18-3-7-20(8-4-18)30-27(29-16-15-19-5-13-23(14-6-19)38(28,34)35)37-24-17-25(32)31(26(24)33)21-9-11-22(36-2)12-10-21/h3-14,24H,15-17H2,1-2H3,(H,29,30)(H2,28,34,35)
InChIKeyHVIFRFPEGHOMTJ-UHFFFAOYSA-N
XLogP3.73
TPSA131.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.68
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(2,5-dimethoxyphenyl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidothioate
CID 138497247
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-benzyl-N-(4-fluorophenyl)carbamimidothioate
CID 2872757
[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate
CID 6344112
[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-ethyl-N-(4-methoxyphenyl)carbamimidothioate
CID 4059183
[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate
CID 2222690
4-[(3S)-3-[N-(4-chlorophenyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 98053184
4-[3-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-phenylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 2867561
4-[2-[[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide
CID 7318799
[1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-chlorophenyl)-N'-[(4-methoxyphenyl)methyl]carbamimidothioate
CID 3516238
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chlorophenyl)-N'-ethylcarbamimidothioate
CID 19577622
[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chlorophenyl)-N'-ethylcarbamimidothioate
CID 40557613
4-(2-aminoethyl)benzenesulfonamide;(4-aminophenyl)methanol;di(imidazol-1-yl)methanethione;4-[5-[4-(hydroxymethyl)phenyl]-4-sulfanylidenepentyl]benzenesulfonamide;(4-isothiocyanatophenyl)methanol;methyl 4-(3-bromo-2,5-dioxopyrrolidin-1-yl)benzoate;methyl 4-[3-[N-[4-(hydroxymethyl)phenyl]-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 158276225

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-methylphenyl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidothioate?
The IUPAC name of [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-methylphenyl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidothioate (CID 138497021) is [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-methylphenyl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidothioate.
What is the SMILES notation for [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-methylphenyl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidothioate?
The canonical SMILES for [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-methylphenyl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidothioate is COc1ccc(N2C(=O)CC(S/C(=N\CCc3ccc(S(N)(=O)=O)cc3)Nc3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-methylphenyl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidothioate?
The InChIKey is HVIFRFPEGHOMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5S2/c1-18-3-7-20(8-4-18)30-27(29-16-15-19-5-13-23(14-6-19)38(28,34)35)37-24-17-25(32)31(26(24)33)21-9-11-22(36-2)12-10-21/h3-14,24H,15-17H2,1-2H3,(H,29,30)(H2,28,34,35).
What are the key properties of [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-methylphenyl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidothioate?
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-methylphenyl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidothioate has a molecular weight of 552.68 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-methylphenyl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidothioate is sourced from PubChem (CID 138497021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).