N-[4-bromo-2-[2-[tert-butyl(diphenyl)silyl]oxy-5-methylphenyl]naphthalen-1-yl]methanesulfonamide

C34H34BrNO3SSi — CID 102599785

IUPACN-[4-bromo-2-[2-[tert-butyl(diphenyl)silyl]oxy-5-methylphenyl]naphthalen-1-yl]methanesulfonamide
SMILESCc1ccc(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(-c2cc(Br)c3ccccc3c2NS(C)(=O)=O)c1
InChIInChI=1S/C34H34BrNO3SSi/c1-24-20-21-32(39-41(34(2,3)4,25-14-8-6-9-15-25)26-16-10-7-11-17-26)29(22-24)30-23-31(35)27-18-12-13-19-28(27)33(30)36-40(5,37)38/h6-23,36H,1-5H3
InChIKeyMSSSASSIIXLTNJ-UHFFFAOYSA-N
MW644.71 g/mol
LogP7.89
Rot. Bonds7

About N-[4-bromo-2-[2-[tert-butyl(diphenyl)silyl]oxy-5-methylphenyl]naphthalen-1-yl]methanesulfonamide

N-[4-bromo-2-[2-[tert-butyl(diphenyl)silyl]oxy-5-methylphenyl]naphthalen-1-yl]methanesulfonamide (PubChem CID 102599785) has the molecular formula C34H34BrNO3SSi and a molecular weight of 644.71 g/mol. Its IUPAC name is N-[4-bromo-2-[2-[tert-butyl(diphenyl)silyl]oxy-5-methylphenyl]naphthalen-1-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-bromo-2-[2-[tert-butyl(diphenyl)silyl]oxy-5-methylphenyl]naphthalen-1-yl]methanesulfonamide
PubChem CID102599785
Molecular FormulaC34H34BrNO3SSi
Molecular Weight644.71 g/mol
Exact Mass643.12
IUPAC NameN-[4-bromo-2-[2-[tert-butyl(diphenyl)silyl]oxy-5-methylphenyl]naphthalen-1-yl]methanesulfonamide
SMILESCc1ccc(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(-c2cc(Br)c3ccccc3c2NS(C)(=O)=O)c1
InChIInChI=1S/C34H34BrNO3SSi/c1-24-20-21-32(39-41(34(2,3)4,25-14-8-6-9-15-25)26-16-10-7-11-17-26)29(22-24)30-23-31(35)27-18-12-13-19-28(27)33(30)36-40(5,37)38/h6-23,36H,1-5H3
InChIKeyMSSSASSIIXLTNJ-UHFFFAOYSA-N
XLogP7.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.71
LogP ≤ 57.89
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 N-[4-bromo-2-[2-[tert-butyl(diphenyl)silyl]oxy-5-methylphenyl]naphthalen-1-yl]methanesulfonamide?
The IUPAC name of N-[4-bromo-2-[2-[tert-butyl(diphenyl)silyl]oxy-5-methylphenyl]naphthalen-1-yl]methanesulfonamide (CID 102599785) is N-[4-bromo-2-[2-[tert-butyl(diphenyl)silyl]oxy-5-methylphenyl]naphthalen-1-yl]methanesulfonamide.
What is the SMILES notation for N-[4-bromo-2-[2-[tert-butyl(diphenyl)silyl]oxy-5-methylphenyl]naphthalen-1-yl]methanesulfonamide?
The canonical SMILES for N-[4-bromo-2-[2-[tert-butyl(diphenyl)silyl]oxy-5-methylphenyl]naphthalen-1-yl]methanesulfonamide is Cc1ccc(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(-c2cc(Br)c3ccccc3c2NS(C)(=O)=O)c1.
What is the InChIKey of N-[4-bromo-2-[2-[tert-butyl(diphenyl)silyl]oxy-5-methylphenyl]naphthalen-1-yl]methanesulfonamide?
The InChIKey is MSSSASSIIXLTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34BrNO3SSi/c1-24-20-21-32(39-41(34(2,3)4,25-14-8-6-9-15-25)26-16-10-7-11-17-26)29(22-24)30-23-31(35)27-18-12-13-19-28(27)33(30)36-40(5,37)38/h6-23,36H,1-5H3.
What are the key properties of N-[4-bromo-2-[2-[tert-butyl(diphenyl)silyl]oxy-5-methylphenyl]naphthalen-1-yl]methanesulfonamide?
N-[4-bromo-2-[2-[tert-butyl(diphenyl)silyl]oxy-5-methylphenyl]naphthalen-1-yl]methanesulfonamide has a molecular weight of 644.71 g/mol, XLogP of 7.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-[2-[tert-butyl(diphenyl)silyl]oxy-5-methylphenyl]naphthalen-1-yl]methanesulfonamide is sourced from PubChem (CID 102599785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).