dimethyl 2-[2-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]propanedioate

C20H23NO6S — CID 53382851

IUPACdimethyl 2-[2-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)c1ccccc1NS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C20H23NO6S/c1-12-10-13(2)18(14(3)11-12)28(24,25)21-16-9-7-6-8-15(16)17(19(22)26-4)20(23)27-5/h6-11,17,21H,1-5H3
InChIKeyHSVWUQQMRDMHLR-UHFFFAOYSA-N
MW405.47 g/mol
LogP2.84
Rot. Bonds6

About dimethyl 2-[2-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]propanedioate

dimethyl 2-[2-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]propanedioate (PubChem CID 53382851) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is dimethyl 2-[2-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]propanedioate
PubChem CID53382851
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Namedimethyl 2-[2-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)c1ccccc1NS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C20H23NO6S/c1-12-10-13(2)18(14(3)11-12)28(24,25)21-16-9-7-6-8-15(16)17(19(22)26-4)20(23)27-5/h6-11,17,21H,1-5H3
InChIKeyHSVWUQQMRDMHLR-UHFFFAOYSA-N
XLogP2.84
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]propanedioate?
The IUPAC name of dimethyl 2-[2-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]propanedioate (CID 53382851) is dimethyl 2-[2-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]propanedioate?
The canonical SMILES for dimethyl 2-[2-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]propanedioate is COC(=O)C(C(=O)OC)c1ccccc1NS(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of dimethyl 2-[2-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]propanedioate?
The InChIKey is HSVWUQQMRDMHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6S/c1-12-10-13(2)18(14(3)11-12)28(24,25)21-16-9-7-6-8-15(16)17(19(22)26-4)20(23)27-5/h6-11,17,21H,1-5H3.
What are the key properties of dimethyl 2-[2-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]propanedioate?
dimethyl 2-[2-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]propanedioate has a molecular weight of 405.47 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]propanedioate is sourced from PubChem (CID 53382851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).