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

C21H24FNO6S — CID 134961382

IUPACdiethyl 2-[(R)-(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H24FNO6S/c1-4-28-20(24)18(21(25)29-5-2)19(15-8-10-16(22)11-9-15)23-30(26,27)17-12-6-14(3)7-13-17/h6-13,18-19,23H,4-5H2,1-3H3/t19-/m0/s1
InChIKeyGIIUDNJNEBFXMC-IBGZPJMESA-N
MW437.49 g/mol
LogP2.90
Rot. Bonds9

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

diethyl 2-[(R)-(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate (PubChem CID 134961382) has the molecular formula C21H24FNO6S and a molecular weight of 437.49 g/mol. Its IUPAC name is diethyl 2-[(R)-(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(R)-(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
PubChem CID134961382
Molecular FormulaC21H24FNO6S
Molecular Weight437.49 g/mol
Exact Mass437.13
IUPAC Namediethyl 2-[(R)-(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H24FNO6S/c1-4-28-20(24)18(21(25)29-5-2)19(15-8-10-16(22)11-9-15)23-30(26,27)17-12-6-14(3)7-13-17/h6-13,18-19,23H,4-5H2,1-3H3/t19-/m0/s1
InChIKeyGIIUDNJNEBFXMC-IBGZPJMESA-N
XLogP2.90
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 52.90
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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Related Compounds

3-(4-Fluoro-phenyl)-3-(toluene-4-sulfonylamino)-propionic acid
CID 3121000
3-{[(4-Methylphenyl)sulfonyl]amino}-3-phenylpropanoic acid
CID 2834575
Ethyl 3-[(benzylsulfonyl)amino]-3-(4-methylphenyl)propanoate
CID 3967816
methyl (2S)-2-[(4-methylbenzene)sulfonamido]-3-phenylpropanoate
CID 728666
3-[(2,4-Dimethylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 3238219
3-[(4-Ethylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 2862672
ethenyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 90679314
3-Phenyl-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 45439136
3-(2-Fluorophenyl)-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 145950826
3-(Benzenesulfonamido)-3-(2-fluorophenyl)propanoic acid
CID 145953404
3-[(3,5-Difluorophenyl)sulfonylamino]-3-(2-fluorophenyl)propanoic acid
CID 145959989
3-{[(4-Fluorophenyl)sulfonyl]amino}-3-phenylpropanoic acid
CID 2887580

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(R)-(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate?
The IUPAC name of diethyl 2-[(R)-(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate (CID 134961382) is diethyl 2-[(R)-(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(R)-(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate?
The canonical SMILES for diethyl 2-[(R)-(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(F)cc1.
What is the InChIKey of diethyl 2-[(R)-(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate?
The InChIKey is GIIUDNJNEBFXMC-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24FNO6S/c1-4-28-20(24)18(21(25)29-5-2)19(15-8-10-16(22)11-9-15)23-30(26,27)17-12-6-14(3)7-13-17/h6-13,18-19,23H,4-5H2,1-3H3/t19-/m0/s1.
What are the key properties of diethyl 2-[(R)-(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate?
diethyl 2-[(R)-(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate has a molecular weight of 437.49 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(R)-(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate is sourced from PubChem (CID 134961382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).