methyl (2S,3S)-2-(benzhydrylideneamino)-3-(4-cyanophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate

C31H27N3O4S — CID 135064690

IUPACmethyl (2S,3S)-2-(benzhydrylideneamino)-3-(4-cyanophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C31H27N3O4S/c1-22-13-19-27(20-14-22)39(36,37)34-29(26-17-15-23(21-32)16-18-26)30(31(35)38-2)33-28(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-20,29-30,34H,1-2H3/t29-,30-/m0/s1
InChIKeyIEGNLMRHIFTLGT-KYJUHHDHSA-N
MW537.64 g/mol
LogP4.97
Rot. Bonds9

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

methyl (2S,3S)-2-(benzhydrylideneamino)-3-(4-cyanophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 135064690) has the molecular formula C31H27N3O4S and a molecular weight of 537.64 g/mol. Its IUPAC name is methyl (2S,3S)-2-(benzhydrylideneamino)-3-(4-cyanophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-(benzhydrylideneamino)-3-(4-cyanophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID135064690
Molecular FormulaC31H27N3O4S
Molecular Weight537.64 g/mol
Exact Mass537.17
IUPAC Namemethyl (2S,3S)-2-(benzhydrylideneamino)-3-(4-cyanophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C31H27N3O4S/c1-22-13-19-27(20-14-22)39(36,37)34-29(26-17-15-23(21-32)16-18-26)30(31(35)38-2)33-28(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-20,29-30,34H,1-2H3/t29-,30-/m0/s1
InChIKeyIEGNLMRHIFTLGT-KYJUHHDHSA-N
XLogP4.97
TPSA108.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.64
LogP ≤ 54.97
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,3R)-2-(benzhydrylideneamino)-3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 102590262
methyl (2S,3S)-2-(benzhydrylideneamino)-3-[(4-methylphenyl)sulfonylamino]-3-(3-nitrophenyl)propanoate
CID 66554006
N-[(1S,2R)-2-(benzhydrylideneamino)-1,2-diphenylethyl]-4-methylbenzenesulfonamide;N-[(1R,2S)-2-(benzhydrylideneamino)-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 139042258
methyl (2S,3R)-2-(benzhydrylideneamino)-3-cyclohexyl-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 10984145
methyl 2-[(4-cyanophenyl)sulfonylamino]-2-phenylacetate
CID 3861560
methyl (2R,3S)-2-(benzhydrylideneamino)-3-(1-chlorocyclohexyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 23584777
methyl 3-methyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanoate
CID 101247522
N-[2-(benzhydrylideneamino)-1,2-bis(3-methylphenyl)ethyl]-4-methylbenzenesulfonamide
CID 155931491
ethyl (2R,3S)-2-(benzhydrylideneamino)-4-chloro-4-ethyl-3-[(4-methylphenyl)sulfonylamino]hexanoate
CID 23584778
N-[(1R,2R)-2-bromo-3-oxo-1,3-diphenylpropyl]-4-methylbenzenesulfonamide
CID 102280789
diethyl 2-[(4-methylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
CID 23659117
N-[(1S)-2,2-dimethoxy-1-phenylethyl]-4-methylbenzenesulfonamide
CID 101203373

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-(benzhydrylideneamino)-3-(4-cyanophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of methyl (2S,3S)-2-(benzhydrylideneamino)-3-(4-cyanophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate (CID 135064690) is methyl (2S,3S)-2-(benzhydrylideneamino)-3-(4-cyanophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl (2S,3S)-2-(benzhydrylideneamino)-3-(4-cyanophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl (2S,3S)-2-(benzhydrylideneamino)-3-(4-cyanophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate is COC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(C#N)cc1.
What is the InChIKey of methyl (2S,3S)-2-(benzhydrylideneamino)-3-(4-cyanophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is IEGNLMRHIFTLGT-KYJUHHDHSA-N. The full InChI is InChI=1S/C31H27N3O4S/c1-22-13-19-27(20-14-22)39(36,37)34-29(26-17-15-23(21-32)16-18-26)30(31(35)38-2)33-28(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-20,29-30,34H,1-2H3/t29-,30-/m0/s1.
What are the key properties of methyl (2S,3S)-2-(benzhydrylideneamino)-3-(4-cyanophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate?
methyl (2S,3S)-2-(benzhydrylideneamino)-3-(4-cyanophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 537.64 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-(benzhydrylideneamino)-3-(4-cyanophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 135064690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).