tert-butyl N-[S-(3-bromophenyl)-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C22H37BrN2O5SSi — CID 169124664

IUPACtert-butyl N-[S-(3-bromophenyl)-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)S(=O)(=N[Si](C)(C)C(C)(C)C)c1cccc(Br)c1
InChIInChI=1S/C22H37BrN2O5SSi/c1-20(2,3)29-18(26)25(19(27)30-21(4,5)6)31(28,17-14-12-13-16(23)15-17)24-32(10,11)22(7,8)9/h12-15H,1-11H3
InChIKeyKBGODMIRBYTASL-UHFFFAOYSA-N
MW549.60 g/mol
LogP7.37
Rot. Bonds3

About tert-butyl N-[S-(3-bromophenyl)-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[S-(3-bromophenyl)-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 169124664) has the molecular formula C22H37BrN2O5SSi and a molecular weight of 549.60 g/mol. Its IUPAC name is tert-butyl N-[S-(3-bromophenyl)-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[S-(3-bromophenyl)-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID169124664
Molecular FormulaC22H37BrN2O5SSi
Molecular Weight549.60 g/mol
Exact Mass548.14
IUPAC Nametert-butyl N-[S-(3-bromophenyl)-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)S(=O)(=N[Si](C)(C)C(C)(C)C)c1cccc(Br)c1
InChIInChI=1S/C22H37BrN2O5SSi/c1-20(2,3)29-18(26)25(19(27)30-21(4,5)6)31(28,17-14-12-13-16(23)15-17)24-32(10,11)22(7,8)9/h12-15H,1-11H3
InChIKeyKBGODMIRBYTASL-UHFFFAOYSA-N
XLogP7.37
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.60
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 tert-butyl N-[S-(3-bromophenyl)-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[S-(3-bromophenyl)-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 169124664) is tert-butyl N-[S-(3-bromophenyl)-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[S-(3-bromophenyl)-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[S-(3-bromophenyl)-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)S(=O)(=N[Si](C)(C)C(C)(C)C)c1cccc(Br)c1.
What is the InChIKey of tert-butyl N-[S-(3-bromophenyl)-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is KBGODMIRBYTASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37BrN2O5SSi/c1-20(2,3)29-18(26)25(19(27)30-21(4,5)6)31(28,17-14-12-13-16(23)15-17)24-32(10,11)22(7,8)9/h12-15H,1-11H3.
What are the key properties of tert-butyl N-[S-(3-bromophenyl)-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[S-(3-bromophenyl)-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 549.60 g/mol, XLogP of 7.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[S-(3-bromophenyl)-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 169124664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).