dimethyl 5-[(3,4-dimethylphenyl)sulfonylamino]benzene-1,3-dicarboxylate

C18H19NO6S — CID 22774942

IUPACdimethyl 5-[(3,4-dimethylphenyl)sulfonylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2ccc(C)c(C)c2)cc(C(=O)OC)c1
InChIInChI=1S/C18H19NO6S/c1-11-5-6-16(7-12(11)2)26(22,23)19-15-9-13(17(20)24-3)8-14(10-15)18(21)25-4/h5-10,19H,1-4H3
InChIKeyXJTUSNRLIXRINP-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.68
Rot. Bonds5

About dimethyl 5-[(3,4-dimethylphenyl)sulfonylamino]benzene-1,3-dicarboxylate

dimethyl 5-[(3,4-dimethylphenyl)sulfonylamino]benzene-1,3-dicarboxylate (PubChem CID 22774942) has the molecular formula C18H19NO6S and a molecular weight of 377.42 g/mol. Its IUPAC name is dimethyl 5-[(3,4-dimethylphenyl)sulfonylamino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(3,4-dimethylphenyl)sulfonylamino]benzene-1,3-dicarboxylate
PubChem CID22774942
Molecular FormulaC18H19NO6S
Molecular Weight377.42 g/mol
Exact Mass377.09
IUPAC Namedimethyl 5-[(3,4-dimethylphenyl)sulfonylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2ccc(C)c(C)c2)cc(C(=O)OC)c1
InChIInChI=1S/C18H19NO6S/c1-11-5-6-16(7-12(11)2)26(22,23)19-15-9-13(17(20)24-3)8-14(10-15)18(21)25-4/h5-10,19H,1-4H3
InChIKeyXJTUSNRLIXRINP-UHFFFAOYSA-N
XLogP2.68
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 5-[(4-fluorophenyl)sulfonylamino]benzene-1,3-dicarboxylate
CID 1050459
diethyl 5-[(3,4-dimethoxyphenyl)sulfonylamino]benzene-1,3-dicarboxylate
CID 22773009
N-(3-hydroxy-4-methylphenyl)-3,4-dimethylbenzenesulfonamide
CID 64794059
methyl 3-[[4-[(3,4-dimethylphenyl)sulfamoyl]benzoyl]amino]benzoate
CID 26886837
methyl 3-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]benzoate
CID 112999907
sodium N-[3,5-bis(methoxycarbonyl)phenyl]sulfamate
CID 23674132
methyl 3-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylbenzoate
CID 24510050
methyl 4-[(3,5-dichlorophenyl)sulfamoyl]benzoate
CID 24509913
methyl 3-[(4-iodophenyl)sulfonylamino]benzoate
CID 43423389
dipropan-2-yl 5-[(4-methylphenyl)sulfonylamino]benzene-1,3-dicarboxylate
CID 22773030
methyl 4-[[5-[(4-methoxyphenyl)sulfamoyl]-2-methylphenyl]sulfamoyl]benzoate
CID 24510176
methyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-methylbenzoate
CID 99816310

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(3,4-dimethylphenyl)sulfonylamino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(3,4-dimethylphenyl)sulfonylamino]benzene-1,3-dicarboxylate (CID 22774942) is dimethyl 5-[(3,4-dimethylphenyl)sulfonylamino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(3,4-dimethylphenyl)sulfonylamino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(3,4-dimethylphenyl)sulfonylamino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NS(=O)(=O)c2ccc(C)c(C)c2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(3,4-dimethylphenyl)sulfonylamino]benzene-1,3-dicarboxylate?
The InChIKey is XJTUSNRLIXRINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6S/c1-11-5-6-16(7-12(11)2)26(22,23)19-15-9-13(17(20)24-3)8-14(10-15)18(21)25-4/h5-10,19H,1-4H3.
What are the key properties of dimethyl 5-[(3,4-dimethylphenyl)sulfonylamino]benzene-1,3-dicarboxylate?
dimethyl 5-[(3,4-dimethylphenyl)sulfonylamino]benzene-1,3-dicarboxylate has a molecular weight of 377.42 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(3,4-dimethylphenyl)sulfonylamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 22774942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).