methyl 4-[(4-morpholin-4-ylsulfonylphenyl)sulfonylamino]benzoate

C18H20N2O7S2 — CID 2106206

IUPACmethyl 4-[(4-morpholin-4-ylsulfonylphenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIInChI=1S/C18H20N2O7S2/c1-26-18(21)14-2-4-15(5-3-14)19-28(22,23)16-6-8-17(9-7-16)29(24,25)20-10-12-27-13-11-20/h2-9,19H,10-13H2,1H3
InChIKeyCTCROIFUWNYKKJ-UHFFFAOYSA-N
MW440.50 g/mol
LogP1.29
Rot. Bonds6

About methyl 4-[(4-morpholin-4-ylsulfonylphenyl)sulfonylamino]benzoate

methyl 4-[(4-morpholin-4-ylsulfonylphenyl)sulfonylamino]benzoate (PubChem CID 2106206) has the molecular formula C18H20N2O7S2 and a molecular weight of 440.50 g/mol. Its IUPAC name is methyl 4-[(4-morpholin-4-ylsulfonylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-morpholin-4-ylsulfonylphenyl)sulfonylamino]benzoate
PubChem CID2106206
Molecular FormulaC18H20N2O7S2
Molecular Weight440.50 g/mol
Exact Mass440.07
IUPAC Namemethyl 4-[(4-morpholin-4-ylsulfonylphenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIInChI=1S/C18H20N2O7S2/c1-26-18(21)14-2-4-15(5-3-14)19-28(22,23)16-6-8-17(9-7-16)29(24,25)20-10-12-27-13-11-20/h2-9,19H,10-13H2,1H3
InChIKeyCTCROIFUWNYKKJ-UHFFFAOYSA-N
XLogP1.29
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 792726
Methyl 4-({[4-(methylthio)phenyl]sulfonyl}amino)benzoate
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CID 1243052
[2-Oxo-2-(4-sulfamoylanilino)ethyl] 4-(dimethylamino)benzoate
CID 2102825
Methyl 4-[butyl(phenylsulfonyl)amino]benzoate
CID 2217611
(2-Oxo-2-piperidin-1-ylethyl) 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 2512136
Ethyl 3-{[(4-fluorophenyl)sulfonyl]amino}-4-morpholinobenzoate
CID 2818628
Ethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 2979567
Ethyl 4-{4-[(3,5-dimethylpiperidin-1-yl)sulfonyl]benzamido}benzoate
CID 3381997
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] benzoate
CID 3590788
Methyl 4-[(phenylsulfonyl)(propyl)amino]benzoate
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[2-[4-(Diethylsulfamoyl)anilino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 3919155

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-morpholin-4-ylsulfonylphenyl)sulfonylamino]benzoate?
The IUPAC name of methyl 4-[(4-morpholin-4-ylsulfonylphenyl)sulfonylamino]benzoate (CID 2106206) is methyl 4-[(4-morpholin-4-ylsulfonylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 4-[(4-morpholin-4-ylsulfonylphenyl)sulfonylamino]benzoate?
The canonical SMILES for methyl 4-[(4-morpholin-4-ylsulfonylphenyl)sulfonylamino]benzoate is COC(=O)c1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1.
What is the InChIKey of methyl 4-[(4-morpholin-4-ylsulfonylphenyl)sulfonylamino]benzoate?
The InChIKey is CTCROIFUWNYKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O7S2/c1-26-18(21)14-2-4-15(5-3-14)19-28(22,23)16-6-8-17(9-7-16)29(24,25)20-10-12-27-13-11-20/h2-9,19H,10-13H2,1H3.
What are the key properties of methyl 4-[(4-morpholin-4-ylsulfonylphenyl)sulfonylamino]benzoate?
methyl 4-[(4-morpholin-4-ylsulfonylphenyl)sulfonylamino]benzoate has a molecular weight of 440.50 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-morpholin-4-ylsulfonylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 2106206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).