methyl (E,2E)-4-phenyl-2-[2,4,6-tri(propan-2-yl)phenyl]sulfonyliminobut-3-enoate

C26H33NO4S — CID 46863486

IUPACmethyl (E,2E)-4-phenyl-2-[2,4,6-tri(propan-2-yl)phenyl]sulfonyliminobut-3-enoate
SMILESCOC(=O)C(/C=C/c1ccccc1)=N/S(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C26H33NO4S/c1-17(2)21-15-22(18(3)4)25(23(16-21)19(5)6)32(29,30)27-24(26(28)31-7)14-13-20-11-9-8-10-12-20/h8-19H,1-7H3/b14-13+,27-24+
InChIKeySJQXBFDXLVTJKL-SKUDKVKLSA-N
MW455.62 g/mol
LogP6.07
Rot. Bonds8

About methyl (E,2E)-4-phenyl-2-[2,4,6-tri(propan-2-yl)phenyl]sulfonyliminobut-3-enoate

methyl (E,2E)-4-phenyl-2-[2,4,6-tri(propan-2-yl)phenyl]sulfonyliminobut-3-enoate (PubChem CID 46863486) has the molecular formula C26H33NO4S and a molecular weight of 455.62 g/mol. Its IUPAC name is methyl (E,2E)-4-phenyl-2-[2,4,6-tri(propan-2-yl)phenyl]sulfonyliminobut-3-enoate.

Molecular Properties

Compound Namemethyl (E,2E)-4-phenyl-2-[2,4,6-tri(propan-2-yl)phenyl]sulfonyliminobut-3-enoate
PubChem CID46863486
Molecular FormulaC26H33NO4S
Molecular Weight455.62 g/mol
Exact Mass455.21
IUPAC Namemethyl (E,2E)-4-phenyl-2-[2,4,6-tri(propan-2-yl)phenyl]sulfonyliminobut-3-enoate
SMILESCOC(=O)C(/C=C/c1ccccc1)=N/S(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C26H33NO4S/c1-17(2)21-15-22(18(3)4)25(23(16-21)19(5)6)32(29,30)27-24(26(28)31-7)14-13-20-11-9-8-10-12-20/h8-19H,1-7H3/b14-13+,27-24+
InChIKeySJQXBFDXLVTJKL-SKUDKVKLSA-N
XLogP6.07
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.62
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-2-phenylethenyl]sulfonyl-1,3,5-tri(propan-2-yl)benzene
CID 5382407
N-[(E,3S)-1-phenylpent-1-en-3-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 11339354
(E)-3-phenyl-1-(3-propan-2-ylphenyl)prop-2-en-1-one
CID 146007202
methyl (E)-3-[3,5-di(propan-2-yl)phenyl]prop-2-enoate
CID 58782830
2-[(E)-3-phenylprop-2-enyl]-1,3,5-tri(propan-2-yl)benzene
CID 102406113
methyl (E,2E)-2-benzylidene-4-phenylbut-3-enoate
CID 23634618
3-phenylprop-2-enoic acid;1-(4-propan-2-ylphenyl)ethanamine
CID 70475958
3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7074355
methyl 2-methoxy-4-oxo-6-phenylhexa-2,5-dienoate
CID 90880390
methyl (2Z,4E)-2-acetamido-3-methyl-5-phenylpenta-2,4-dienoate
CID 10912235
N-[(1S)-2-amino-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 90254730
dimethyl (E)-2-[(2E,4Z)-3-methyl-5-phenylpenta-2,4-dien-2-yl]but-2-enedioate
CID 100934564

Frequently Asked Questions

What is the IUPAC name of methyl (E,2E)-4-phenyl-2-[2,4,6-tri(propan-2-yl)phenyl]sulfonyliminobut-3-enoate?
The IUPAC name of methyl (E,2E)-4-phenyl-2-[2,4,6-tri(propan-2-yl)phenyl]sulfonyliminobut-3-enoate (CID 46863486) is methyl (E,2E)-4-phenyl-2-[2,4,6-tri(propan-2-yl)phenyl]sulfonyliminobut-3-enoate.
What is the SMILES notation for methyl (E,2E)-4-phenyl-2-[2,4,6-tri(propan-2-yl)phenyl]sulfonyliminobut-3-enoate?
The canonical SMILES for methyl (E,2E)-4-phenyl-2-[2,4,6-tri(propan-2-yl)phenyl]sulfonyliminobut-3-enoate is COC(=O)C(/C=C/c1ccccc1)=N/S(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C.
What is the InChIKey of methyl (E,2E)-4-phenyl-2-[2,4,6-tri(propan-2-yl)phenyl]sulfonyliminobut-3-enoate?
The InChIKey is SJQXBFDXLVTJKL-SKUDKVKLSA-N. The full InChI is InChI=1S/C26H33NO4S/c1-17(2)21-15-22(18(3)4)25(23(16-21)19(5)6)32(29,30)27-24(26(28)31-7)14-13-20-11-9-8-10-12-20/h8-19H,1-7H3/b14-13+,27-24+.
What are the key properties of methyl (E,2E)-4-phenyl-2-[2,4,6-tri(propan-2-yl)phenyl]sulfonyliminobut-3-enoate?
methyl (E,2E)-4-phenyl-2-[2,4,6-tri(propan-2-yl)phenyl]sulfonyliminobut-3-enoate has a molecular weight of 455.62 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2E)-4-phenyl-2-[2,4,6-tri(propan-2-yl)phenyl]sulfonyliminobut-3-enoate is sourced from PubChem (CID 46863486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).