methyl (2R,3S)-2-(benzhydrylideneamino)-3-(1-chlorocyclohexyl)-3-[(4-methylphenyl)sulfonylamino]propanoate

C30H33ClN2O4S — CID 23584777

IUPACmethyl (2R,3S)-2-(benzhydrylideneamino)-3-(1-chlorocyclohexyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@H](N=C(c1ccccc1)c1ccccc1)[C@H](NS(=O)(=O)c1ccc(C)cc1)C1(Cl)CCCCC1
InChIInChI=1S/C30H33ClN2O4S/c1-22-16-18-25(19-17-22)38(35,36)33-28(30(31)20-10-5-11-21-30)27(29(34)37-2)32-26(23-12-6-3-7-13-23)24-14-8-4-9-15-24/h3-4,6-9,12-19,27-28,33H,5,10-11,20-21H2,1-2H3/t27-,28+/m1/s1
InChIKeyUQNBKZSZMPIHJR-IZLXSDGUSA-N
MW553.12 g/mol
LogP5.66
Rot. Bonds9

About methyl (2R,3S)-2-(benzhydrylideneamino)-3-(1-chlorocyclohexyl)-3-[(4-methylphenyl)sulfonylamino]propanoate

methyl (2R,3S)-2-(benzhydrylideneamino)-3-(1-chlorocyclohexyl)-3-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 23584777) has the molecular formula C30H33ClN2O4S and a molecular weight of 553.12 g/mol. Its IUPAC name is methyl (2R,3S)-2-(benzhydrylideneamino)-3-(1-chlorocyclohexyl)-3-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-(benzhydrylideneamino)-3-(1-chlorocyclohexyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID23584777
Molecular FormulaC30H33ClN2O4S
Molecular Weight553.12 g/mol
Exact Mass552.18
IUPAC Namemethyl (2R,3S)-2-(benzhydrylideneamino)-3-(1-chlorocyclohexyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@H](N=C(c1ccccc1)c1ccccc1)[C@H](NS(=O)(=O)c1ccc(C)cc1)C1(Cl)CCCCC1
InChIInChI=1S/C30H33ClN2O4S/c1-22-16-18-25(19-17-22)38(35,36)33-28(30(31)20-10-5-11-21-30)27(29(34)37-2)32-26(23-12-6-3-7-13-23)24-14-8-4-9-15-24/h3-4,6-9,12-19,27-28,33H,5,10-11,20-21H2,1-2H3/t27-,28+/m1/s1
InChIKeyUQNBKZSZMPIHJR-IZLXSDGUSA-N
XLogP5.66
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.12
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3R)-2-(benzhydrylideneamino)-3-cyclohexyl-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 10984145
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
ethyl (2R,3S)-2-(benzhydrylideneamino)-4-chloro-4-ethyl-3-[(4-methylphenyl)sulfonylamino]hexanoate
CID 23584778
N-[(1S,2R)-2-(benzhydrylideneamino)-1,2-diphenylethyl]-4-methylbenzenesulfonamide;N-[(1R,2S)-2-(benzhydrylideneamino)-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 139042258
dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate
CID 11141140
N-[2-(benzhydrylideneamino)-1,2-bis(3-methylphenyl)ethyl]-4-methylbenzenesulfonamide
CID 155931491
methyl 3-methyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanoate
CID 101247522
N-[1-(3,5-dichlorobenzoyl)cyclohexyl]-4-methylbenzenesulfonamide
CID 10387732
methyl (2S)-2-(1-adamantyl)-2-[(4-methylphenyl)sulfonylamino]acetate
CID 7312748
methyl 2-(1-adamantyl)-2-[(4-methylphenyl)sulfonylamino]acetate
CID 3937055

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-(benzhydrylideneamino)-3-(1-chlorocyclohexyl)-3-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of methyl (2R,3S)-2-(benzhydrylideneamino)-3-(1-chlorocyclohexyl)-3-[(4-methylphenyl)sulfonylamino]propanoate (CID 23584777) is methyl (2R,3S)-2-(benzhydrylideneamino)-3-(1-chlorocyclohexyl)-3-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl (2R,3S)-2-(benzhydrylideneamino)-3-(1-chlorocyclohexyl)-3-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl (2R,3S)-2-(benzhydrylideneamino)-3-(1-chlorocyclohexyl)-3-[(4-methylphenyl)sulfonylamino]propanoate is COC(=O)[C@H](N=C(c1ccccc1)c1ccccc1)[C@H](NS(=O)(=O)c1ccc(C)cc1)C1(Cl)CCCCC1.
What is the InChIKey of methyl (2R,3S)-2-(benzhydrylideneamino)-3-(1-chlorocyclohexyl)-3-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is UQNBKZSZMPIHJR-IZLXSDGUSA-N. The full InChI is InChI=1S/C30H33ClN2O4S/c1-22-16-18-25(19-17-22)38(35,36)33-28(30(31)20-10-5-11-21-30)27(29(34)37-2)32-26(23-12-6-3-7-13-23)24-14-8-4-9-15-24/h3-4,6-9,12-19,27-28,33H,5,10-11,20-21H2,1-2H3/t27-,28+/m1/s1.
What are the key properties of methyl (2R,3S)-2-(benzhydrylideneamino)-3-(1-chlorocyclohexyl)-3-[(4-methylphenyl)sulfonylamino]propanoate?
methyl (2R,3S)-2-(benzhydrylideneamino)-3-(1-chlorocyclohexyl)-3-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 553.12 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-(benzhydrylideneamino)-3-(1-chlorocyclohexyl)-3-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 23584777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).