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

C19H21NO6S — CID 53384221

IUPACdimethyl 2-[2-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)c1ccccc1CNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H21NO6S/c1-13-8-10-15(11-9-13)27(23,24)20-12-14-6-4-5-7-16(14)17(18(21)25-2)19(22)26-3/h4-11,17,20H,12H2,1-3H3
InChIKeyBHHZYGMESMQEOK-UHFFFAOYSA-N
MW391.45 g/mol
LogP1.90
Rot. Bonds7

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

dimethyl 2-[2-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]propanedioate (PubChem CID 53384221) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is dimethyl 2-[2-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]propanedioate
PubChem CID53384221
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Namedimethyl 2-[2-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)c1ccccc1CNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H21NO6S/c1-13-8-10-15(11-9-13)27(23,24)20-12-14-6-4-5-7-16(14)17(18(21)25-2)19(22)26-3/h4-11,17,20H,12H2,1-3H3
InChIKeyBHHZYGMESMQEOK-UHFFFAOYSA-N
XLogP1.90
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.90
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]methyl]phenyl]propanedioate?
The IUPAC name of dimethyl 2-[2-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]propanedioate (CID 53384221) is dimethyl 2-[2-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]propanedioate?
The canonical SMILES for dimethyl 2-[2-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]propanedioate is COC(=O)C(C(=O)OC)c1ccccc1CNS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of dimethyl 2-[2-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]propanedioate?
The InChIKey is BHHZYGMESMQEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-13-8-10-15(11-9-13)27(23,24)20-12-14-6-4-5-7-16(14)17(18(21)25-2)19(22)26-3/h4-11,17,20H,12H2,1-3H3.
What are the key properties of dimethyl 2-[2-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]propanedioate?
dimethyl 2-[2-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]propanedioate has a molecular weight of 391.45 g/mol, XLogP of 1.90, 7 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]methyl]phenyl]propanedioate is sourced from PubChem (CID 53384221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).