methyl (2S,3R)-2-(benzhydrylideneamino)-3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanoate

C28H26N2O5S — CID 102590262

IUPACmethyl (2S,3R)-2-(benzhydrylideneamino)-3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccco1
InChIInChI=1S/C28H26N2O5S/c1-20-15-17-23(18-16-20)36(32,33)30-26(24-14-9-19-35-24)27(28(31)34-2)29-25(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-19,26-27,30H,1-2H3/t26-,27-/m0/s1
InChIKeyCUCMRMXXIPYIEG-SVBPBHIXSA-N
MW502.59 g/mol
LogP4.69
Rot. Bonds9

About methyl (2S,3R)-2-(benzhydrylideneamino)-3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanoate

methyl (2S,3R)-2-(benzhydrylideneamino)-3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 102590262) has the molecular formula C28H26N2O5S and a molecular weight of 502.59 g/mol. Its IUPAC name is methyl (2S,3R)-2-(benzhydrylideneamino)-3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-(benzhydrylideneamino)-3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID102590262
Molecular FormulaC28H26N2O5S
Molecular Weight502.59 g/mol
Exact Mass502.16
IUPAC Namemethyl (2S,3R)-2-(benzhydrylideneamino)-3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccco1
InChIInChI=1S/C28H26N2O5S/c1-20-15-17-23(18-16-20)36(32,33)30-26(24-14-9-19-35-24)27(28(31)34-2)29-25(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-19,26-27,30H,1-2H3/t26-,27-/m0/s1
InChIKeyCUCMRMXXIPYIEG-SVBPBHIXSA-N
XLogP4.69
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,3S)-2-(benzhydrylideneamino)-3-(4-cyanophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 135064690
methyl (2S,3S)-2-(benzhydrylideneamino)-3-[(4-methylphenyl)sulfonylamino]-3-(3-nitrophenyl)propanoate
CID 66554006
methyl (2S,3R)-2-(benzhydrylideneamino)-3-cyclohexyl-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 10984145
methyl (2R,3S)-2-(benzhydrylideneamino)-3-(1-chlorocyclohexyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 23584777
N-[(1S,2R)-2-(benzhydrylideneamino)-1,2-diphenylethyl]-4-methylbenzenesulfonamide;N-[(1R,2S)-2-(benzhydrylideneamino)-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 139042258
ethyl (2R,3S)-2-(benzhydrylideneamino)-4-chloro-4-ethyl-3-[(4-methylphenyl)sulfonylamino]hexanoate
CID 23584778
N-[2-(benzhydrylideneamino)-1,2-bis(3-methylphenyl)ethyl]-4-methylbenzenesulfonamide
CID 155931491
methyl 3-(2-hydroxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 101187548
methyl 3-methyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanoate
CID 101247522
dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate
CID 11141140
4-methyl-N-[(1R)-2,2,2-trifluoro-1-(furan-2-yl)ethyl]benzenesulfonamide
CID 129406222
N-[(1R,2R)-2-bromo-3-oxo-1,3-diphenylpropyl]-4-methylbenzenesulfonamide
CID 102280789

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-(benzhydrylideneamino)-3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of methyl (2S,3R)-2-(benzhydrylideneamino)-3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanoate (CID 102590262) is methyl (2S,3R)-2-(benzhydrylideneamino)-3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl (2S,3R)-2-(benzhydrylideneamino)-3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl (2S,3R)-2-(benzhydrylideneamino)-3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanoate is COC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccco1.
What is the InChIKey of methyl (2S,3R)-2-(benzhydrylideneamino)-3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is CUCMRMXXIPYIEG-SVBPBHIXSA-N. The full InChI is InChI=1S/C28H26N2O5S/c1-20-15-17-23(18-16-20)36(32,33)30-26(24-14-9-19-35-24)27(28(31)34-2)29-25(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-19,26-27,30H,1-2H3/t26-,27-/m0/s1.
What are the key properties of methyl (2S,3R)-2-(benzhydrylideneamino)-3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanoate?
methyl (2S,3R)-2-(benzhydrylideneamino)-3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 502.59 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-(benzhydrylideneamino)-3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 102590262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).