N-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide

C23H33F2NO2SSi — CID 11328499

About N-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide

N-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide (PubChem CID 11328499) has the molecular formula C23H33F2NO2SSi and a molecular weight of 453.67 g/mol. Its IUPAC name is N-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide
• PubChem CID: 11328499
• Molecular Formula: C23H33F2NO2SSi
• Molecular Weight: 453.67 g/mol
• Exact Mass: 453.20
• IUPAC Name: N-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide
• SMILES: C#CCN(CC(=C=C(F)F)[Si](C(C)C)(C(C)C)C(C)C)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C23H33F2NO2SSi/c1-9-14-26(29(27,28)21-12-10-20(8)11-13-21)16-22(15-23(24)25)30(17(2)3,18(4)5)19(6)7/h1,10-13,17-19H,14,16H2,2-8H3
• InChIKey: SHZBYTFLMCASBY-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.67
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide?

The IUPAC name of N-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide (CID 11328499) is N-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide.

What is the SMILES notation for N-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide?

The canonical SMILES for N-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide is C#CCN(CC(=C=C(F)F)[Si](C(C)C)(C(C)C)C(C)C)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of N-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide?

The InChIKey is SHZBYTFLMCASBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F2NO2SSi/c1-9-14-26(29(27,28)21-12-10-20(8)11-13-21)16-22(15-23(24)25)30(17(2)3,18(4)5)19(6)7/h1,10-13,17-19H,14,16H2,2-8H3.

What are the key properties of N-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide?

N-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 453.67 g/mol, XLogP of 6.14, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 11328499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).