methyl 4-[[2-[1-methyl-5-oxo-3-[(4-sulfamoylphenyl)methyl]-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

C21H22N4O6S2 — CID 3782487

IUPACmethyl 4-[[2-[1-methyl-5-oxo-3-[(4-sulfamoylphenyl)methyl]-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2Cc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C21H22N4O6S2/c1-24-19(27)17(11-18(26)23-15-7-5-14(6-8-15)20(28)31-2)25(21(24)32)12-13-3-9-16(10-4-13)33(22,29)30/h3-10,17H,11-12H2,1-2H3,(H,23,26)(H2,22,29,30)
InChIKeyFNTOWJRNPABEEB-UHFFFAOYSA-N
MW490.56 g/mol
LogP1.08
Rot. Bonds7

About methyl 4-[[2-[1-methyl-5-oxo-3-[(4-sulfamoylphenyl)methyl]-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

methyl 4-[[2-[1-methyl-5-oxo-3-[(4-sulfamoylphenyl)methyl]-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 3782487) has the molecular formula C21H22N4O6S2 and a molecular weight of 490.56 g/mol. Its IUPAC name is methyl 4-[[2-[1-methyl-5-oxo-3-[(4-sulfamoylphenyl)methyl]-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[1-methyl-5-oxo-3-[(4-sulfamoylphenyl)methyl]-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
PubChem CID3782487
Molecular FormulaC21H22N4O6S2
Molecular Weight490.56 g/mol
Exact Mass490.10
IUPAC Namemethyl 4-[[2-[1-methyl-5-oxo-3-[(4-sulfamoylphenyl)methyl]-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2Cc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C21H22N4O6S2/c1-24-19(27)17(11-18(26)23-15-7-5-14(6-8-15)20(28)31-2)25(21(24)32)12-13-3-9-16(10-4-13)33(22,29)30/h3-10,17H,11-12H2,1-2H3,(H,23,26)(H2,22,29,30)
InChIKeyFNTOWJRNPABEEB-UHFFFAOYSA-N
XLogP1.08
TPSA139.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-(1-tosylpyrrolidine-2-carboxamido)benzoate
CID 4159774
3-(2,5-Dioxo-3-phenyl-imidazolidine-1-sulfonyl)-benzoic acid methyl ester
CID 10714430
methyl 4-(2-(1,1-dioxido-3-oxobenzo[d]isothiazol-2(3H)-yl)acetamido)benzoate
CID 1084167
methyl 4-({N-benzyl-N-[(4-methylphenyl)sulfonyl]glycyl}amino)benzoate
CID 1315321
Methyl 4-[(3-{4-[(ethylamino)sulfonyl]phenyl}propanoyl)amino]benzoate
CID 2242819
Methyl 4-({[1-(4-methylphenyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetyl}amino)benzoate
CID 2984196
4-(2,5-Dioxo-3-phenyl-imidazolidine-1-sulfonyl)-benzoic acid methyl ester
CID 10619385
4-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoic acid
CID 45339588
4-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]benzoic acid
CID 145957764
Ethyl 4-[[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]benzoate
CID 164612156
Methyl 4-[[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]benzoate
CID 164613918
Methyl 4-({[(4-methylphenyl)sulfonyl]carbamoyl}amino)benzoate
CID 740612

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[1-methyl-5-oxo-3-[(4-sulfamoylphenyl)methyl]-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[1-methyl-5-oxo-3-[(4-sulfamoylphenyl)methyl]-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (CID 3782487) is methyl 4-[[2-[1-methyl-5-oxo-3-[(4-sulfamoylphenyl)methyl]-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[1-methyl-5-oxo-3-[(4-sulfamoylphenyl)methyl]-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[1-methyl-5-oxo-3-[(4-sulfamoylphenyl)methyl]-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2Cc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of methyl 4-[[2-[1-methyl-5-oxo-3-[(4-sulfamoylphenyl)methyl]-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?
The InChIKey is FNTOWJRNPABEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6S2/c1-24-19(27)17(11-18(26)23-15-7-5-14(6-8-15)20(28)31-2)25(21(24)32)12-13-3-9-16(10-4-13)33(22,29)30/h3-10,17H,11-12H2,1-2H3,(H,23,26)(H2,22,29,30).
What are the key properties of methyl 4-[[2-[1-methyl-5-oxo-3-[(4-sulfamoylphenyl)methyl]-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?
methyl 4-[[2-[1-methyl-5-oxo-3-[(4-sulfamoylphenyl)methyl]-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 490.56 g/mol, XLogP of 1.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[1-methyl-5-oxo-3-[(4-sulfamoylphenyl)methyl]-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 3782487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).