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

C22H27NO6S — CID 23659117

IUPACdiethyl 2-[(4-methylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(NS(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C22H27NO6S/c1-5-28-21(24)19(22(25)29-6-2)20(17-11-7-15(3)8-12-17)23-30(26,27)18-13-9-16(4)10-14-18/h7-14,19-20,23H,5-6H2,1-4H3
InChIKeyPEMAXUCOYZFSSU-UHFFFAOYSA-N
MW433.53 g/mol
LogP3.07
Rot. Bonds9

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

diethyl 2-[(4-methylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate (PubChem CID 23659117) has the molecular formula C22H27NO6S and a molecular weight of 433.53 g/mol. Its IUPAC name is diethyl 2-[(4-methylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(4-methylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
PubChem CID23659117
Molecular FormulaC22H27NO6S
Molecular Weight433.53 g/mol
Exact Mass433.16
IUPAC Namediethyl 2-[(4-methylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(NS(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C22H27NO6S/c1-5-28-21(24)19(22(25)29-6-2)20(17-11-7-15(3)8-12-17)23-30(26,27)18-13-9-16(4)10-14-18/h7-14,19-20,23H,5-6H2,1-4H3
InChIKeyPEMAXUCOYZFSSU-UHFFFAOYSA-N
XLogP3.07
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.07
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

ethyl 2-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]-3-oxobutanoate
CID 71579305
ethyl (2R,3R)-2-amino-3-(4-bromophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 11729901
CID 177388669
CID 177388669
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698
ethyl 3-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 4013982
ethyl 2-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]acetate
CID 24777338
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67891408
ethyl (2S,3S)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanoate
CID 59033490
ethyl 2-(cyclopropanecarbonyl)-3-[(4-methylphenyl)sulfonylamino]butanoate
CID 102487273
ethyl 2-[(4-methylphenyl)sulfonylamino]-2-trimethylsilyloxyacetate
CID 101187677
N-[1,2-bis(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 101196699
ethyl 2-bromo-3-[(4-methylphenyl)sulfonylamino]-3-(3,4,5-trimethoxyphenyl)propanoate
CID 74954972

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4-methylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate?
The IUPAC name of diethyl 2-[(4-methylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate (CID 23659117) is diethyl 2-[(4-methylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(4-methylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate?
The canonical SMILES for diethyl 2-[(4-methylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(NS(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1.
What is the InChIKey of diethyl 2-[(4-methylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate?
The InChIKey is PEMAXUCOYZFSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6S/c1-5-28-21(24)19(22(25)29-6-2)20(17-11-7-15(3)8-12-17)23-30(26,27)18-13-9-16(4)10-14-18/h7-14,19-20,23H,5-6H2,1-4H3.
What are the key properties of diethyl 2-[(4-methylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate?
diethyl 2-[(4-methylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate has a molecular weight of 433.53 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4-methylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate is sourced from PubChem (CID 23659117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).