(Z)-6-[tert-butyl(dimethyl)silyl]-N-(4-methylphenyl)sulfonyl-6-oxo-2-phenylhex-2-enamide

C25H33NO4SSi — CID 138965228

IUPAC(Z)-6-[tert-butyl(dimethyl)silyl]-N-(4-methylphenyl)sulfonyl-6-oxo-2-phenylhex-2-enamide
SMILESCc1ccc(S(=O)(=O)NC(=O)/C(=C\CCC(=O)[Si](C)(C)C(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C25H33NO4SSi/c1-19-15-17-21(18-16-19)31(29,30)26-24(28)22(20-11-8-7-9-12-20)13-10-14-23(27)32(5,6)25(2,3)4/h7-9,11-13,15-18H,10,14H2,1-6H3,(H,26,28)/b22-13-
InChIKeyNAKOHCYOMQDIIO-XKZIYDEJSA-N
MW471.70 g/mol
LogP5.28
Rot. Bonds8

About (Z)-6-[tert-butyl(dimethyl)silyl]-N-(4-methylphenyl)sulfonyl-6-oxo-2-phenylhex-2-enamide

(Z)-6-[tert-butyl(dimethyl)silyl]-N-(4-methylphenyl)sulfonyl-6-oxo-2-phenylhex-2-enamide (PubChem CID 138965228) has the molecular formula C25H33NO4SSi and a molecular weight of 471.70 g/mol. Its IUPAC name is (Z)-6-[tert-butyl(dimethyl)silyl]-N-(4-methylphenyl)sulfonyl-6-oxo-2-phenylhex-2-enamide.

Molecular Properties

Compound Name(Z)-6-[tert-butyl(dimethyl)silyl]-N-(4-methylphenyl)sulfonyl-6-oxo-2-phenylhex-2-enamide
PubChem CID138965228
Molecular FormulaC25H33NO4SSi
Molecular Weight471.70 g/mol
Exact Mass471.19
IUPAC Name(Z)-6-[tert-butyl(dimethyl)silyl]-N-(4-methylphenyl)sulfonyl-6-oxo-2-phenylhex-2-enamide
SMILESCc1ccc(S(=O)(=O)NC(=O)/C(=C\CCC(=O)[Si](C)(C)C(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C25H33NO4SSi/c1-19-15-17-21(18-16-19)31(29,30)26-24(28)22(20-11-8-7-9-12-20)13-10-14-23(27)32(5,6)25(2,3)4/h7-9,11-13,15-18H,10,14H2,1-6H3,(H,26,28)/b22-13-
InChIKeyNAKOHCYOMQDIIO-XKZIYDEJSA-N
XLogP5.28
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.70
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-6-[tert-butyl(dimethyl)silyl]-N-(4-methylphenyl)sulfonyl-6-oxo-2-phenylhex-2-enamide?
The IUPAC name of (Z)-6-[tert-butyl(dimethyl)silyl]-N-(4-methylphenyl)sulfonyl-6-oxo-2-phenylhex-2-enamide (CID 138965228) is (Z)-6-[tert-butyl(dimethyl)silyl]-N-(4-methylphenyl)sulfonyl-6-oxo-2-phenylhex-2-enamide.
What is the SMILES notation for (Z)-6-[tert-butyl(dimethyl)silyl]-N-(4-methylphenyl)sulfonyl-6-oxo-2-phenylhex-2-enamide?
The canonical SMILES for (Z)-6-[tert-butyl(dimethyl)silyl]-N-(4-methylphenyl)sulfonyl-6-oxo-2-phenylhex-2-enamide is Cc1ccc(S(=O)(=O)NC(=O)/C(=C\CCC(=O)[Si](C)(C)C(C)(C)C)c2ccccc2)cc1.
What is the InChIKey of (Z)-6-[tert-butyl(dimethyl)silyl]-N-(4-methylphenyl)sulfonyl-6-oxo-2-phenylhex-2-enamide?
The InChIKey is NAKOHCYOMQDIIO-XKZIYDEJSA-N. The full InChI is InChI=1S/C25H33NO4SSi/c1-19-15-17-21(18-16-19)31(29,30)26-24(28)22(20-11-8-7-9-12-20)13-10-14-23(27)32(5,6)25(2,3)4/h7-9,11-13,15-18H,10,14H2,1-6H3,(H,26,28)/b22-13-.
What are the key properties of (Z)-6-[tert-butyl(dimethyl)silyl]-N-(4-methylphenyl)sulfonyl-6-oxo-2-phenylhex-2-enamide?
(Z)-6-[tert-butyl(dimethyl)silyl]-N-(4-methylphenyl)sulfonyl-6-oxo-2-phenylhex-2-enamide has a molecular weight of 471.70 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[tert-butyl(dimethyl)silyl]-N-(4-methylphenyl)sulfonyl-6-oxo-2-phenylhex-2-enamide is sourced from PubChem (CID 138965228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).