diethyl 2-[(4-methylphenyl)sulfonylamino]-2-(3,3,3-trifluoro-2-phenylpropyl)propanedioate

C23H26F3NO6S — CID 134954870

IUPACdiethyl 2-[(4-methylphenyl)sulfonylamino]-2-(3,3,3-trifluoro-2-phenylpropyl)propanedioate
SMILESCCOC(=O)C(CC(c1ccccc1)C(F)(F)F)(NS(=O)(=O)c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C23H26F3NO6S/c1-4-32-20(28)22(21(29)33-5-2,27-34(30,31)18-13-11-16(3)12-14-18)15-19(23(24,25)26)17-9-7-6-8-10-17/h6-14,19,27H,4-5,15H2,1-3H3
InChIKeyKGUXFCRTOOSSJQ-UHFFFAOYSA-N
MW501.52 g/mol
LogP3.87
Rot. Bonds10

About diethyl 2-[(4-methylphenyl)sulfonylamino]-2-(3,3,3-trifluoro-2-phenylpropyl)propanedioate

diethyl 2-[(4-methylphenyl)sulfonylamino]-2-(3,3,3-trifluoro-2-phenylpropyl)propanedioate (PubChem CID 134954870) has the molecular formula C23H26F3NO6S and a molecular weight of 501.52 g/mol. Its IUPAC name is diethyl 2-[(4-methylphenyl)sulfonylamino]-2-(3,3,3-trifluoro-2-phenylpropyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-[(4-methylphenyl)sulfonylamino]-2-(3,3,3-trifluoro-2-phenylpropyl)propanedioate
PubChem CID134954870
Molecular FormulaC23H26F3NO6S
Molecular Weight501.52 g/mol
Exact Mass501.14
IUPAC Namediethyl 2-[(4-methylphenyl)sulfonylamino]-2-(3,3,3-trifluoro-2-phenylpropyl)propanedioate
SMILESCCOC(=O)C(CC(c1ccccc1)C(F)(F)F)(NS(=O)(=O)c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C23H26F3NO6S/c1-4-32-20(28)22(21(29)33-5-2,27-34(30,31)18-13-11-16(3)12-14-18)15-19(23(24,25)26)17-9-7-6-8-10-17/h6-14,19,27H,4-5,15H2,1-3H3
InChIKeyKGUXFCRTOOSSJQ-UHFFFAOYSA-N
XLogP3.87
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.52
LogP ≤ 53.87
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

Methyl 4-phenyl-2-[(phenylsulfonyl)amino]-2-(trifluoromethyl)pent-4-enoate
CID 4213097
Methyl 2-[(6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl]-3,3,3-trifluoro-2-[(phenylsulfonyl)amino]propanoate
CID 3603680
methyl (2S)-3-cyclohexyl-2-[(4-propan-2-ylphenyl)sulfonylamino]propanoate
CID 172437782
Methyl 2-[(cyclopentene-1-YL)methyl]-3,3,3-trifluoro-2-[(phenylsulfonyl)amino]propanoate
CID 15522003
Methyl 2-(cyclohex-1-EN-1-ylmethyl)-3,3,3-trifluoro-2-[(phenylsulfonyl)amino]-propanoate
CID 15522005
Diethyl 2-[(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
CID 23659122
2-[(1S,3R)-1-(Trifluoromethyl)-3-phenyl-3-(tosylamino)propyl]malonic acid dimethyl ester
CID 132506682
diethyl 2-[(R)-(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
CID 134961382
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 7188139
Dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]cyclohexyl]propanedioate
CID 53384267
Methyl 3-(4-fluorophenyl)-2-{[(4-methylphenyl)sulfonyl]amino}propionate
CID 3720342
Ethyl 1-[(4-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylate
CID 22713384

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4-methylphenyl)sulfonylamino]-2-(3,3,3-trifluoro-2-phenylpropyl)propanedioate?
The IUPAC name of diethyl 2-[(4-methylphenyl)sulfonylamino]-2-(3,3,3-trifluoro-2-phenylpropyl)propanedioate (CID 134954870) is diethyl 2-[(4-methylphenyl)sulfonylamino]-2-(3,3,3-trifluoro-2-phenylpropyl)propanedioate.
What is the SMILES notation for diethyl 2-[(4-methylphenyl)sulfonylamino]-2-(3,3,3-trifluoro-2-phenylpropyl)propanedioate?
The canonical SMILES for diethyl 2-[(4-methylphenyl)sulfonylamino]-2-(3,3,3-trifluoro-2-phenylpropyl)propanedioate is CCOC(=O)C(CC(c1ccccc1)C(F)(F)F)(NS(=O)(=O)c1ccc(C)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(4-methylphenyl)sulfonylamino]-2-(3,3,3-trifluoro-2-phenylpropyl)propanedioate?
The InChIKey is KGUXFCRTOOSSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO6S/c1-4-32-20(28)22(21(29)33-5-2,27-34(30,31)18-13-11-16(3)12-14-18)15-19(23(24,25)26)17-9-7-6-8-10-17/h6-14,19,27H,4-5,15H2,1-3H3.
What are the key properties of diethyl 2-[(4-methylphenyl)sulfonylamino]-2-(3,3,3-trifluoro-2-phenylpropyl)propanedioate?
diethyl 2-[(4-methylphenyl)sulfonylamino]-2-(3,3,3-trifluoro-2-phenylpropyl)propanedioate has a molecular weight of 501.52 g/mol, XLogP of 3.87, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4-methylphenyl)sulfonylamino]-2-(3,3,3-trifluoro-2-phenylpropyl)propanedioate is sourced from PubChem (CID 134954870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).