dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]propanedioate

C18H19NO6S — CID 53382852

IUPACdimethyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)c1ccccc1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO6S/c1-12-8-10-13(11-9-12)26(22,23)19-15-7-5-4-6-14(15)16(17(20)24-2)18(21)25-3/h4-11,16,19H,1-3H3
InChIKeyDZSACHLWFSNVTI-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.23
Rot. Bonds6

About dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]propanedioate

dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]propanedioate (PubChem CID 53382852) has the molecular formula C18H19NO6S and a molecular weight of 377.42 g/mol. Its IUPAC name is dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]propanedioate
PubChem CID53382852
Molecular FormulaC18H19NO6S
Molecular Weight377.42 g/mol
Exact Mass377.09
IUPAC Namedimethyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)c1ccccc1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO6S/c1-12-8-10-13(11-9-12)26(22,23)19-15-7-5-4-6-14(15)16(17(20)24-2)18(21)25-3/h4-11,16,19H,1-3H3
InChIKeyDZSACHLWFSNVTI-UHFFFAOYSA-N
XLogP2.23
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.23
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-[(4-methylphenyl)sulfonylamino]phenyl]propanedioate?
The IUPAC name of dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]propanedioate (CID 53382852) is dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]propanedioate?
The canonical SMILES for dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]propanedioate is COC(=O)C(C(=O)OC)c1ccccc1NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]propanedioate?
The InChIKey is DZSACHLWFSNVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6S/c1-12-8-10-13(11-9-12)26(22,23)19-15-7-5-4-6-14(15)16(17(20)24-2)18(21)25-3/h4-11,16,19H,1-3H3.
What are the key properties of dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]propanedioate?
dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]propanedioate has a molecular weight of 377.42 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]propanedioate is sourced from PubChem (CID 53382852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).