dimethyl 2-[(3-acetamido-4-methoxyphenyl)sulfonylamino]benzene-1,4-dicarboxylate

C19H20N2O8S — CID 92510603

IUPACdimethyl 2-[(3-acetamido-4-methoxyphenyl)sulfonylamino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2ccc(OC)c(NC(C)=O)c2)c1
InChIInChI=1S/C19H20N2O8S/c1-11(22)20-16-10-13(6-8-17(16)27-2)30(25,26)21-15-9-12(18(23)28-3)5-7-14(15)19(24)29-4/h5-10,21H,1-4H3,(H,20,22)
InChIKeyXKOSJKKANMKCSR-UHFFFAOYSA-N
MW436.44 g/mol
LogP2.03
Rot. Bonds7

About dimethyl 2-[(3-acetamido-4-methoxyphenyl)sulfonylamino]benzene-1,4-dicarboxylate

dimethyl 2-[(3-acetamido-4-methoxyphenyl)sulfonylamino]benzene-1,4-dicarboxylate (PubChem CID 92510603) has the molecular formula C19H20N2O8S and a molecular weight of 436.44 g/mol. Its IUPAC name is dimethyl 2-[(3-acetamido-4-methoxyphenyl)sulfonylamino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(3-acetamido-4-methoxyphenyl)sulfonylamino]benzene-1,4-dicarboxylate
PubChem CID92510603
Molecular FormulaC19H20N2O8S
Molecular Weight436.44 g/mol
Exact Mass436.09
IUPAC Namedimethyl 2-[(3-acetamido-4-methoxyphenyl)sulfonylamino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2ccc(OC)c(NC(C)=O)c2)c1
InChIInChI=1S/C19H20N2O8S/c1-11(22)20-16-10-13(6-8-17(16)27-2)30(25,26)21-15-9-12(18(23)28-3)5-7-14(15)19(24)29-4/h5-10,21H,1-4H3,(H,20,22)
InChIKeyXKOSJKKANMKCSR-UHFFFAOYSA-N
XLogP2.03
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-methoxy-5-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]acetamide
CID 7343262
methyl 4-methoxy-3-[(4-methoxyphenyl)sulfonylamino]benzoate
CID 3707700
ethyl 2-[(3-acetamido-4-methoxyphenyl)sulfonylamino]benzoate
CID 26969690
methyl 3-(benzenesulfonamido)-4-methoxybenzoate
CID 3804370
methyl 3-[(4-tert-butylphenyl)sulfonylamino]-4-methoxybenzoate
CID 3798192
N-[2-methoxy-5-[(4-sulfamoylphenyl)sulfamoyl]phenyl]acetamide
CID 26951375
N-[5-[(2-chloro-4-fluorophenyl)sulfamoyl]-2-methoxyphenyl]acetamide
CID 7514301
N-[2-methoxy-5-[(2-phenoxyphenyl)sulfamoyl]phenyl]acetamide
CID 71903158
N-[5-[[5-(dimethylsulfamoyl)-2-hydroxyphenyl]sulfamoyl]-2-methoxyphenyl]acetamide
CID 25331599
N-[5-[(3,4-difluorophenyl)sulfamoyl]-2-methoxyphenyl]acetamide
CID 7514306
methyl 3-(methanesulfonamido)-4-methoxybenzoate
CID 5303011
methyl 4-methoxy-3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]benzoate
CID 3408360

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(3-acetamido-4-methoxyphenyl)sulfonylamino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[(3-acetamido-4-methoxyphenyl)sulfonylamino]benzene-1,4-dicarboxylate (CID 92510603) is dimethyl 2-[(3-acetamido-4-methoxyphenyl)sulfonylamino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(3-acetamido-4-methoxyphenyl)sulfonylamino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[(3-acetamido-4-methoxyphenyl)sulfonylamino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2ccc(OC)c(NC(C)=O)c2)c1.
What is the InChIKey of dimethyl 2-[(3-acetamido-4-methoxyphenyl)sulfonylamino]benzene-1,4-dicarboxylate?
The InChIKey is XKOSJKKANMKCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O8S/c1-11(22)20-16-10-13(6-8-17(16)27-2)30(25,26)21-15-9-12(18(23)28-3)5-7-14(15)19(24)29-4/h5-10,21H,1-4H3,(H,20,22).
What are the key properties of dimethyl 2-[(3-acetamido-4-methoxyphenyl)sulfonylamino]benzene-1,4-dicarboxylate?
dimethyl 2-[(3-acetamido-4-methoxyphenyl)sulfonylamino]benzene-1,4-dicarboxylate has a molecular weight of 436.44 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(3-acetamido-4-methoxyphenyl)sulfonylamino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 92510603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).