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

C30H34N2O4S — CID 10984145

IUPACmethyl (2S,3R)-2-(benzhydrylideneamino)-3-cyclohexyl-3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)[C@H](NS(=O)(=O)c1ccc(C)cc1)C1CCCCC1
InChIInChI=1S/C30H34N2O4S/c1-22-18-20-26(21-19-22)37(34,35)32-28(25-16-10-5-11-17-25)29(30(33)36-2)31-27(23-12-6-3-7-13-23)24-14-8-4-9-15-24/h3-4,6-9,12-15,18-21,25,28-29,32H,5,10-11,16-17H2,1-2H3/t28-,29+/m1/s1
InChIKeyRWNBVDGURUNISO-WDYNHAJCSA-N
MW518.68 g/mol
LogP5.30
Rot. Bonds9

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

methyl (2S,3R)-2-(benzhydrylideneamino)-3-cyclohexyl-3-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 10984145) has the molecular formula C30H34N2O4S and a molecular weight of 518.68 g/mol. Its IUPAC name is methyl (2S,3R)-2-(benzhydrylideneamino)-3-cyclohexyl-3-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-(benzhydrylideneamino)-3-cyclohexyl-3-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID10984145
Molecular FormulaC30H34N2O4S
Molecular Weight518.68 g/mol
Exact Mass518.22
IUPAC Namemethyl (2S,3R)-2-(benzhydrylideneamino)-3-cyclohexyl-3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)[C@H](NS(=O)(=O)c1ccc(C)cc1)C1CCCCC1
InChIInChI=1S/C30H34N2O4S/c1-22-18-20-26(21-19-22)37(34,35)32-28(25-16-10-5-11-17-25)29(30(33)36-2)31-27(23-12-6-3-7-13-23)24-14-8-4-9-15-24/h3-4,6-9,12-15,18-21,25,28-29,32H,5,10-11,16-17H2,1-2H3/t28-,29+/m1/s1
InChIKeyRWNBVDGURUNISO-WDYNHAJCSA-N
XLogP5.30
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.68
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R,3S)-2-(benzhydrylideneamino)-3-(1-chlorocyclohexyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 23584777
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
methyl (2S,3S)-2-(benzhydrylideneamino)-3-[(4-methylphenyl)sulfonylamino]-3-(3-nitrophenyl)propanoate
CID 66554006
N-[2-(benzenesulfonamido)-1,2-dicyclohexylethyl]benzenesulfonamide
CID 67266397
ethyl (2R,3S)-2-(benzhydrylideneamino)-4-chloro-4-ethyl-3-[(4-methylphenyl)sulfonylamino]hexanoate
CID 23584778
dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate
CID 11141140
N-[(1S,2R)-2-(benzhydrylideneamino)-1,2-diphenylethyl]-4-methylbenzenesulfonamide;N-[(1R,2S)-2-(benzhydrylideneamino)-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 139042258
ethyl 3-cyclohexyl-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 15533211
N-[cyclohexyl-(4-methylphenyl)methyl]benzenesulfonamide
CID 11393771
N-[(3-acetylphenyl)-cyclohexylmethyl]-4-methylbenzenesulfonamide
CID 134941304
dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]cyclohexyl]propanedioate
CID 53384267

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-(benzhydrylideneamino)-3-cyclohexyl-3-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of methyl (2S,3R)-2-(benzhydrylideneamino)-3-cyclohexyl-3-[(4-methylphenyl)sulfonylamino]propanoate (CID 10984145) is methyl (2S,3R)-2-(benzhydrylideneamino)-3-cyclohexyl-3-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl (2S,3R)-2-(benzhydrylideneamino)-3-cyclohexyl-3-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl (2S,3R)-2-(benzhydrylideneamino)-3-cyclohexyl-3-[(4-methylphenyl)sulfonylamino]propanoate is COC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)[C@H](NS(=O)(=O)c1ccc(C)cc1)C1CCCCC1.
What is the InChIKey of methyl (2S,3R)-2-(benzhydrylideneamino)-3-cyclohexyl-3-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is RWNBVDGURUNISO-WDYNHAJCSA-N. The full InChI is InChI=1S/C30H34N2O4S/c1-22-18-20-26(21-19-22)37(34,35)32-28(25-16-10-5-11-17-25)29(30(33)36-2)31-27(23-12-6-3-7-13-23)24-14-8-4-9-15-24/h3-4,6-9,12-15,18-21,25,28-29,32H,5,10-11,16-17H2,1-2H3/t28-,29+/m1/s1.
What are the key properties of methyl (2S,3R)-2-(benzhydrylideneamino)-3-cyclohexyl-3-[(4-methylphenyl)sulfonylamino]propanoate?
methyl (2S,3R)-2-(benzhydrylideneamino)-3-cyclohexyl-3-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 518.68 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-(benzhydrylideneamino)-3-cyclohexyl-3-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 10984145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).