diethyl 2-[(2-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate

C21H24ClNO6S — CID 23659118

IUPACdiethyl 2-[(2-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1Cl
InChIInChI=1S/C21H24ClNO6S/c1-4-28-20(24)18(21(25)29-5-2)19(16-8-6-7-9-17(16)22)23-30(26,27)15-12-10-14(3)11-13-15/h6-13,18-19,23H,4-5H2,1-3H3
InChIKeyBZHBRYVLEOFZCM-UHFFFAOYSA-N
MW453.94 g/mol
LogP3.41
Rot. Bonds9

About diethyl 2-[(2-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate

diethyl 2-[(2-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate (PubChem CID 23659118) has the molecular formula C21H24ClNO6S and a molecular weight of 453.94 g/mol. Its IUPAC name is diethyl 2-[(2-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
PubChem CID23659118
Molecular FormulaC21H24ClNO6S
Molecular Weight453.94 g/mol
Exact Mass453.10
IUPAC Namediethyl 2-[(2-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1Cl
InChIInChI=1S/C21H24ClNO6S/c1-4-28-20(24)18(21(25)29-5-2)19(16-8-6-7-9-17(16)22)23-30(26,27)15-12-10-14(3)11-13-15/h6-13,18-19,23H,4-5H2,1-3H3
InChIKeyBZHBRYVLEOFZCM-UHFFFAOYSA-N
XLogP3.41
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.94
LogP ≤ 53.41
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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Related Compounds

Diethyl 2-[(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
CID 23659122
diethyl 2-[(R)-(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
CID 134961382
Methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6,6,6-trifluoro-5-methylhexyl]phenyl]butanoate
CID 67579170
Methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-fluorohexyl]phenyl]butanoate
CID 67579791
Methyl 8-[(4-chlorophenyl)sulfonylamino]-8-(2-fluorophenyl)octanoate
CID 139616768
Methyl 9-[(4-chlorophenyl)sulfonylamino]-9-(3-fluorophenyl)nonanoate
CID 139616775
Methyl 9-[(2-chlorophenyl)sulfonylamino]-9-(4-fluorophenyl)nonanoate
CID 139616781
Methyl 8-[(2-chlorophenyl)sulfonylamino]-8-(4-fluorophenyl)octanoate
CID 139616782
Methyl 7-[(4-chlorophenyl)sulfonylamino]-7-(3-fluorophenyl)heptanoate
CID 139616798
Methyl 7-[(2-chlorophenyl)sulfonylamino]-7-(4-fluorophenyl)heptanoate
CID 139616842
Methyl 8-[(3-chlorophenyl)sulfonylamino]-8-(4-fluorophenyl)octanoate
CID 139616847
Methyl 9-[(4-chlorophenyl)sulfonylamino]-9-(2-fluorophenyl)nonanoate
CID 139616848

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate?
The IUPAC name of diethyl 2-[(2-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate (CID 23659118) is diethyl 2-[(2-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(2-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate?
The canonical SMILES for diethyl 2-[(2-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1Cl.
What is the InChIKey of diethyl 2-[(2-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate?
The InChIKey is BZHBRYVLEOFZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO6S/c1-4-28-20(24)18(21(25)29-5-2)19(16-8-6-7-9-17(16)22)23-30(26,27)15-12-10-14(3)11-13-15/h6-13,18-19,23H,4-5H2,1-3H3.
What are the key properties of diethyl 2-[(2-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate?
diethyl 2-[(2-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate has a molecular weight of 453.94 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate is sourced from PubChem (CID 23659118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).