2,4,6-tri(propan-2-yl)-N-[(E)-(2,2,2-trifluoro-1-triphenylsilylethylidene)amino]benzenesulfonamide

C35H39F3N2O2SSi — CID 84819712

IUPAC2,4,6-tri(propan-2-yl)-N-[(E)-(2,2,2-trifluoro-1-triphenylsilylethylidene)amino]benzenesulfonamide
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)N/N=C(\C(F)(F)F)[Si](c2ccccc2)(c2ccccc2)c2ccccc2)c(C(C)C)c1
InChIInChI=1S/C35H39F3N2O2SSi/c1-24(2)27-22-31(25(3)4)33(32(23-27)26(5)6)43(41,42)40-39-34(35(36,37)38)44(28-16-10-7-11-17-28,29-18-12-8-13-19-29)30-20-14-9-15-21-30/h7-26,40H,1-6H3/b39-34+
InChIKeyGVOIPDXOCSEXRH-JQJRJOTLSA-N
MW636.86 g/mol
LogP6.96
Rot. Bonds10

About 2,4,6-tri(propan-2-yl)-N-[(E)-(2,2,2-trifluoro-1-triphenylsilylethylidene)amino]benzenesulfonamide

2,4,6-tri(propan-2-yl)-N-[(E)-(2,2,2-trifluoro-1-triphenylsilylethylidene)amino]benzenesulfonamide (PubChem CID 84819712) has the molecular formula C35H39F3N2O2SSi and a molecular weight of 636.86 g/mol. Its IUPAC name is 2,4,6-tri(propan-2-yl)-N-[(E)-(2,2,2-trifluoro-1-triphenylsilylethylidene)amino]benzenesulfonamide.

Molecular Properties

Compound Name2,4,6-tri(propan-2-yl)-N-[(E)-(2,2,2-trifluoro-1-triphenylsilylethylidene)amino]benzenesulfonamide
PubChem CID84819712
Molecular FormulaC35H39F3N2O2SSi
Molecular Weight636.86 g/mol
Exact Mass636.25
IUPAC Name2,4,6-tri(propan-2-yl)-N-[(E)-(2,2,2-trifluoro-1-triphenylsilylethylidene)amino]benzenesulfonamide
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)N/N=C(\C(F)(F)F)[Si](c2ccccc2)(c2ccccc2)c2ccccc2)c(C(C)C)c1
InChIInChI=1S/C35H39F3N2O2SSi/c1-24(2)27-22-31(25(3)4)33(32(23-27)26(5)6)43(41,42)40-39-34(35(36,37)38)44(28-16-10-7-11-17-28,29-18-12-8-13-19-29)30-20-14-9-15-21-30/h7-26,40H,1-6H3/b39-34+
InChIKeyGVOIPDXOCSEXRH-JQJRJOTLSA-N
XLogP6.96
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.86
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tri(propan-2-yl)-N-[(E)-(2,2,2-trifluoro-1-triphenylsilylethylidene)amino]benzenesulfonamide?
The IUPAC name of 2,4,6-tri(propan-2-yl)-N-[(E)-(2,2,2-trifluoro-1-triphenylsilylethylidene)amino]benzenesulfonamide (CID 84819712) is 2,4,6-tri(propan-2-yl)-N-[(E)-(2,2,2-trifluoro-1-triphenylsilylethylidene)amino]benzenesulfonamide.
What is the SMILES notation for 2,4,6-tri(propan-2-yl)-N-[(E)-(2,2,2-trifluoro-1-triphenylsilylethylidene)amino]benzenesulfonamide?
The canonical SMILES for 2,4,6-tri(propan-2-yl)-N-[(E)-(2,2,2-trifluoro-1-triphenylsilylethylidene)amino]benzenesulfonamide is CC(C)c1cc(C(C)C)c(S(=O)(=O)N/N=C(\C(F)(F)F)[Si](c2ccccc2)(c2ccccc2)c2ccccc2)c(C(C)C)c1.
What is the InChIKey of 2,4,6-tri(propan-2-yl)-N-[(E)-(2,2,2-trifluoro-1-triphenylsilylethylidene)amino]benzenesulfonamide?
The InChIKey is GVOIPDXOCSEXRH-JQJRJOTLSA-N. The full InChI is InChI=1S/C35H39F3N2O2SSi/c1-24(2)27-22-31(25(3)4)33(32(23-27)26(5)6)43(41,42)40-39-34(35(36,37)38)44(28-16-10-7-11-17-28,29-18-12-8-13-19-29)30-20-14-9-15-21-30/h7-26,40H,1-6H3/b39-34+.
What are the key properties of 2,4,6-tri(propan-2-yl)-N-[(E)-(2,2,2-trifluoro-1-triphenylsilylethylidene)amino]benzenesulfonamide?
2,4,6-tri(propan-2-yl)-N-[(E)-(2,2,2-trifluoro-1-triphenylsilylethylidene)amino]benzenesulfonamide has a molecular weight of 636.86 g/mol, XLogP of 6.96, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tri(propan-2-yl)-N-[(E)-(2,2,2-trifluoro-1-triphenylsilylethylidene)amino]benzenesulfonamide is sourced from PubChem (CID 84819712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).