3-bromo-N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]-2-fluorobenzenesulfonamide

C19H31BrFNO3SSi — CID 174235552

IUPAC3-bromo-N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]-2-fluorobenzenesulfonamide
SMILESCC(C)(C)[Si](C)(C)OCC1CCC(NS(=O)(=O)c2cccc(Br)c2F)CC1
InChIInChI=1S/C19H31BrFNO3SSi/c1-19(2,3)27(4,5)25-13-14-9-11-15(12-10-14)22-26(23,24)17-8-6-7-16(20)18(17)21/h6-8,14-15,22H,9-13H2,1-5H3
InChIKeyRSDYCYAFRZZBON-UHFFFAOYSA-N
MW480.52 g/mol
LogP5.45
Rot. Bonds6

About 3-bromo-N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]-2-fluorobenzenesulfonamide

3-bromo-N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]-2-fluorobenzenesulfonamide (PubChem CID 174235552) has the molecular formula C19H31BrFNO3SSi and a molecular weight of 480.52 g/mol. Its IUPAC name is 3-bromo-N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]-2-fluorobenzenesulfonamide
PubChem CID174235552
Molecular FormulaC19H31BrFNO3SSi
Molecular Weight480.52 g/mol
Exact Mass479.10
IUPAC Name3-bromo-N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]-2-fluorobenzenesulfonamide
SMILESCC(C)(C)[Si](C)(C)OCC1CCC(NS(=O)(=O)c2cccc(Br)c2F)CC1
InChIInChI=1S/C19H31BrFNO3SSi/c1-19(2,3)27(4,5)25-13-14-9-11-15(12-10-14)22-26(23,24)17-8-6-7-16(20)18(17)21/h6-8,14-15,22H,9-13H2,1-5H3
InChIKeyRSDYCYAFRZZBON-UHFFFAOYSA-N
XLogP5.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.52
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]-2-fluorobenzenesulfonamide?
The IUPAC name of 3-bromo-N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]-2-fluorobenzenesulfonamide (CID 174235552) is 3-bromo-N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for 3-bromo-N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for 3-bromo-N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]-2-fluorobenzenesulfonamide is CC(C)(C)[Si](C)(C)OCC1CCC(NS(=O)(=O)c2cccc(Br)c2F)CC1.
What is the InChIKey of 3-bromo-N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]-2-fluorobenzenesulfonamide?
The InChIKey is RSDYCYAFRZZBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BrFNO3SSi/c1-19(2,3)27(4,5)25-13-14-9-11-15(12-10-14)22-26(23,24)17-8-6-7-16(20)18(17)21/h6-8,14-15,22H,9-13H2,1-5H3.
What are the key properties of 3-bromo-N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]-2-fluorobenzenesulfonamide?
3-bromo-N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]-2-fluorobenzenesulfonamide has a molecular weight of 480.52 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 174235552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).