4-methyl-5-[(E)-[(2E)-2-[2-methyl-5,5-bis-(4-methylphenyl)sulfonyl-3,4-dioxopentoxy]iminoethylidene]amino]oxy-1,1-bis-(4-methylphenyl)sulfonylpentane-2,3-dione

C42H44N2O14S4 — CID 87124405

IUPAC4-methyl-5-[(E)-[(2E)-2-[2-methyl-5,5-bis-(4-methylphenyl)sulfonyl-3,4-dioxopentoxy]iminoethylidene]amino]oxy-1,1-bis-(4-methylphenyl)sulfonylpentane-2,3-dione
SMILESCc1ccc(S(=O)(=O)C(C(=O)C(=O)C(C)CO/N=C/C=N/OCC(C)C(=O)C(=O)C(S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C42H44N2O14S4/c1-27-7-15-33(16-8-27)59(49,50)41(60(51,52)34-17-9-28(2)10-18-34)39(47)37(45)31(5)25-57-43-23-24-44-58-26-32(6)38(46)40(48)42(61(53,54)35-19-11-29(3)12-20-35)62(55,56)36-21-13-30(4)14-22-36/h7-24,31-32,41-42H,25-26H2,1-6H3/b43-23+,44-24+
InChIKeyLMFGLWPQCUTJHS-ADHDEERNSA-N
MW929.08 g/mol
LogP4.32
Rot. Bonds21

About 4-methyl-5-[(E)-[(2E)-2-[2-methyl-5,5-bis-(4-methylphenyl)sulfonyl-3,4-dioxopentoxy]iminoethylidene]amino]oxy-1,1-bis-(4-methylphenyl)sulfonylpentane-2,3-dione

4-methyl-5-[(E)-[(2E)-2-[2-methyl-5,5-bis-(4-methylphenyl)sulfonyl-3,4-dioxopentoxy]iminoethylidene]amino]oxy-1,1-bis-(4-methylphenyl)sulfonylpentane-2,3-dione (PubChem CID 87124405) has the molecular formula C42H44N2O14S4 and a molecular weight of 929.08 g/mol. Its IUPAC name is 4-methyl-5-[(E)-[(2E)-2-[2-methyl-5,5-bis-(4-methylphenyl)sulfonyl-3,4-dioxopentoxy]iminoethylidene]amino]oxy-1,1-bis-(4-methylphenyl)sulfonylpentane-2,3-dione.

Molecular Properties

Compound Name4-methyl-5-[(E)-[(2E)-2-[2-methyl-5,5-bis-(4-methylphenyl)sulfonyl-3,4-dioxopentoxy]iminoethylidene]amino]oxy-1,1-bis-(4-methylphenyl)sulfonylpentane-2,3-dione
PubChem CID87124405
Molecular FormulaC42H44N2O14S4
Molecular Weight929.08 g/mol
Exact Mass928.17
IUPAC Name4-methyl-5-[(E)-[(2E)-2-[2-methyl-5,5-bis-(4-methylphenyl)sulfonyl-3,4-dioxopentoxy]iminoethylidene]amino]oxy-1,1-bis-(4-methylphenyl)sulfonylpentane-2,3-dione
SMILESCc1ccc(S(=O)(=O)C(C(=O)C(=O)C(C)CO/N=C/C=N/OCC(C)C(=O)C(=O)C(S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C42H44N2O14S4/c1-27-7-15-33(16-8-27)59(49,50)41(60(51,52)34-17-9-28(2)10-18-34)39(47)37(45)31(5)25-57-43-23-24-44-58-26-32(6)38(46)40(48)42(61(53,54)35-19-11-29(3)12-20-35)62(55,56)36-21-13-30(4)14-22-36/h7-24,31-32,41-42H,25-26H2,1-6H3/b43-23+,44-24+
InChIKeyLMFGLWPQCUTJHS-ADHDEERNSA-N
XLogP4.32
TPSA248.02 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.08
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[(E)-[(2E)-2-[2-methyl-5,5-bis-(4-methylphenyl)sulfonyl-3,4-dioxopentoxy]iminoethylidene]amino]oxy-1,1-bis-(4-methylphenyl)sulfonylpentane-2,3-dione?
The IUPAC name of 4-methyl-5-[(E)-[(2E)-2-[2-methyl-5,5-bis-(4-methylphenyl)sulfonyl-3,4-dioxopentoxy]iminoethylidene]amino]oxy-1,1-bis-(4-methylphenyl)sulfonylpentane-2,3-dione (CID 87124405) is 4-methyl-5-[(E)-[(2E)-2-[2-methyl-5,5-bis-(4-methylphenyl)sulfonyl-3,4-dioxopentoxy]iminoethylidene]amino]oxy-1,1-bis-(4-methylphenyl)sulfonylpentane-2,3-dione.
What is the SMILES notation for 4-methyl-5-[(E)-[(2E)-2-[2-methyl-5,5-bis-(4-methylphenyl)sulfonyl-3,4-dioxopentoxy]iminoethylidene]amino]oxy-1,1-bis-(4-methylphenyl)sulfonylpentane-2,3-dione?
The canonical SMILES for 4-methyl-5-[(E)-[(2E)-2-[2-methyl-5,5-bis-(4-methylphenyl)sulfonyl-3,4-dioxopentoxy]iminoethylidene]amino]oxy-1,1-bis-(4-methylphenyl)sulfonylpentane-2,3-dione is Cc1ccc(S(=O)(=O)C(C(=O)C(=O)C(C)CO/N=C/C=N/OCC(C)C(=O)C(=O)C(S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 4-methyl-5-[(E)-[(2E)-2-[2-methyl-5,5-bis-(4-methylphenyl)sulfonyl-3,4-dioxopentoxy]iminoethylidene]amino]oxy-1,1-bis-(4-methylphenyl)sulfonylpentane-2,3-dione?
The InChIKey is LMFGLWPQCUTJHS-ADHDEERNSA-N. The full InChI is InChI=1S/C42H44N2O14S4/c1-27-7-15-33(16-8-27)59(49,50)41(60(51,52)34-17-9-28(2)10-18-34)39(47)37(45)31(5)25-57-43-23-24-44-58-26-32(6)38(46)40(48)42(61(53,54)35-19-11-29(3)12-20-35)62(55,56)36-21-13-30(4)14-22-36/h7-24,31-32,41-42H,25-26H2,1-6H3/b43-23+,44-24+.
What are the key properties of 4-methyl-5-[(E)-[(2E)-2-[2-methyl-5,5-bis-(4-methylphenyl)sulfonyl-3,4-dioxopentoxy]iminoethylidene]amino]oxy-1,1-bis-(4-methylphenyl)sulfonylpentane-2,3-dione?
4-methyl-5-[(E)-[(2E)-2-[2-methyl-5,5-bis-(4-methylphenyl)sulfonyl-3,4-dioxopentoxy]iminoethylidene]amino]oxy-1,1-bis-(4-methylphenyl)sulfonylpentane-2,3-dione has a molecular weight of 929.08 g/mol, XLogP of 4.32, 21 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[(E)-[(2E)-2-[2-methyl-5,5-bis-(4-methylphenyl)sulfonyl-3,4-dioxopentoxy]iminoethylidene]amino]oxy-1,1-bis-(4-methylphenyl)sulfonylpentane-2,3-dione is sourced from PubChem (CID 87124405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).