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

C30H27N3O6S — CID 66554006

IUPACmethyl (2S,3S)-2-(benzhydrylideneamino)-3-[(4-methylphenyl)sulfonylamino]-3-(3-nitrophenyl)propanoate
SMILESCOC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C30H27N3O6S/c1-21-16-18-26(19-17-21)40(37,38)32-28(24-14-9-15-25(20-24)33(35)36)29(30(34)39-2)31-27(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-20,28-29,32H,1-2H3/t28-,29-/m0/s1
InChIKeyNPXUJFMUNVYQCU-VMPREFPWSA-N
MW557.63 g/mol
LogP5.00
Rot. Bonds10

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

methyl (2S,3S)-2-(benzhydrylideneamino)-3-[(4-methylphenyl)sulfonylamino]-3-(3-nitrophenyl)propanoate (PubChem CID 66554006) has the molecular formula C30H27N3O6S and a molecular weight of 557.63 g/mol. Its IUPAC name is methyl (2S,3S)-2-(benzhydrylideneamino)-3-[(4-methylphenyl)sulfonylamino]-3-(3-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-(benzhydrylideneamino)-3-[(4-methylphenyl)sulfonylamino]-3-(3-nitrophenyl)propanoate
PubChem CID66554006
Molecular FormulaC30H27N3O6S
Molecular Weight557.63 g/mol
Exact Mass557.16
IUPAC Namemethyl (2S,3S)-2-(benzhydrylideneamino)-3-[(4-methylphenyl)sulfonylamino]-3-(3-nitrophenyl)propanoate
SMILESCOC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C30H27N3O6S/c1-21-16-18-26(19-17-21)40(37,38)32-28(24-14-9-15-25(20-24)33(35)36)29(30(34)39-2)31-27(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-20,28-29,32H,1-2H3/t28-,29-/m0/s1
InChIKeyNPXUJFMUNVYQCU-VMPREFPWSA-N
XLogP5.00
TPSA127.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.63
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1R,2R)-2-bromo-1-(3-nitrophenyl)-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide
CID 135058637
methyl (2S,3R)-2-(benzhydrylideneamino)-3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 102590262
methyl (2S,3S)-2-(benzhydrylideneamino)-3-(4-cyanophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 135064690
N-[2-(benzhydrylideneamino)-1,2-bis(3-methylphenyl)ethyl]-4-methylbenzenesulfonamide
CID 155931491
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 (2R,3S)-2-(benzhydrylideneamino)-3-(1-chlorocyclohexyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 23584777
N-[(S)-[dimethyl(phenyl)silyl]-(3-nitrophenyl)methyl]-4-methylbenzenesulfonamide
CID 164686349
methyl 2-(methylamino)-2-(3-nitrophenyl)acetate
CID 54068109
methyl 3-methyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanoate
CID 101247522
ethyl (2R,3S)-2-(benzhydrylideneamino)-4-chloro-4-ethyl-3-[(4-methylphenyl)sulfonylamino]hexanoate
CID 23584778
4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]benzenesulfonamide
CID 71425019

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-(benzhydrylideneamino)-3-[(4-methylphenyl)sulfonylamino]-3-(3-nitrophenyl)propanoate?
The IUPAC name of methyl (2S,3S)-2-(benzhydrylideneamino)-3-[(4-methylphenyl)sulfonylamino]-3-(3-nitrophenyl)propanoate (CID 66554006) is methyl (2S,3S)-2-(benzhydrylideneamino)-3-[(4-methylphenyl)sulfonylamino]-3-(3-nitrophenyl)propanoate.
What is the SMILES notation for methyl (2S,3S)-2-(benzhydrylideneamino)-3-[(4-methylphenyl)sulfonylamino]-3-(3-nitrophenyl)propanoate?
The canonical SMILES for methyl (2S,3S)-2-(benzhydrylideneamino)-3-[(4-methylphenyl)sulfonylamino]-3-(3-nitrophenyl)propanoate is COC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl (2S,3S)-2-(benzhydrylideneamino)-3-[(4-methylphenyl)sulfonylamino]-3-(3-nitrophenyl)propanoate?
The InChIKey is NPXUJFMUNVYQCU-VMPREFPWSA-N. The full InChI is InChI=1S/C30H27N3O6S/c1-21-16-18-26(19-17-21)40(37,38)32-28(24-14-9-15-25(20-24)33(35)36)29(30(34)39-2)31-27(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-20,28-29,32H,1-2H3/t28-,29-/m0/s1.
What are the key properties of methyl (2S,3S)-2-(benzhydrylideneamino)-3-[(4-methylphenyl)sulfonylamino]-3-(3-nitrophenyl)propanoate?
methyl (2S,3S)-2-(benzhydrylideneamino)-3-[(4-methylphenyl)sulfonylamino]-3-(3-nitrophenyl)propanoate has a molecular weight of 557.63 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-(benzhydrylideneamino)-3-[(4-methylphenyl)sulfonylamino]-3-(3-nitrophenyl)propanoate is sourced from PubChem (CID 66554006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).