tert-butyl 3-(2-trimethylsilylethylsulfonylamino)benzoate

C16H27NO4SSi — CID 25001347

IUPACtert-butyl 3-(2-trimethylsilylethylsulfonylamino)benzoate
SMILESCC(C)(C)OC(=O)c1cccc(NS(=O)(=O)CC[Si](C)(C)C)c1
InChIInChI=1S/C16H27NO4SSi/c1-16(2,3)21-15(18)13-8-7-9-14(12-13)17-22(19,20)10-11-23(4,5)6/h7-9,12,17H,10-11H2,1-6H3
InChIKeyQTWKNZINHCKFCG-UHFFFAOYSA-N
MW357.55 g/mol
LogP3.72
Rot. Bonds6

About tert-butyl 3-(2-trimethylsilylethylsulfonylamino)benzoate

tert-butyl 3-(2-trimethylsilylethylsulfonylamino)benzoate (PubChem CID 25001347) has the molecular formula C16H27NO4SSi and a molecular weight of 357.55 g/mol. Its IUPAC name is tert-butyl 3-(2-trimethylsilylethylsulfonylamino)benzoate.

Molecular Properties

Compound Nametert-butyl 3-(2-trimethylsilylethylsulfonylamino)benzoate
PubChem CID25001347
Molecular FormulaC16H27NO4SSi
Molecular Weight357.55 g/mol
Exact Mass357.14
IUPAC Nametert-butyl 3-(2-trimethylsilylethylsulfonylamino)benzoate
SMILESCC(C)(C)OC(=O)c1cccc(NS(=O)(=O)CC[Si](C)(C)C)c1
InChIInChI=1S/C16H27NO4SSi/c1-16(2,3)21-15(18)13-8-7-9-14(12-13)17-22(19,20)10-11-23(4,5)6/h7-9,12,17H,10-11H2,1-6H3
InChIKeyQTWKNZINHCKFCG-UHFFFAOYSA-N
XLogP3.72
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.55
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(ethylamino)benzoate
CID 18375541
[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamic acid
CID 139764509
5-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]sulfamoyl]thiophene-3-carboxylic acid
CID 166239536
tert-butyl 4-[3-(propylsulfonylamino)benzoyl]piperazine-1-carboxylate
CID 36806170
2-[(3-methoxycarbonylphenyl)sulfamoyl]acetic acid
CID 43361772
methyl 3-(chloromethylsulfonylamino)benzoate
CID 63665328
tert-butyl 3-[(4-ethylphenyl)methylamino]benzoate
CID 70963157
N,N-dimethyl-3-(propylsulfonylamino)benzamide
CID 46449543
tert-butyl 3-methylsulfonylbenzoate
CID 59539564
3-(octylsulfonylamino)benzoic acid
CID 152726076
tert-butyl azulene-5-carboxylate
CID 67371592
tert-butyl 3-(2-pyridin-3-ylethylamino)benzoate
CID 68952622

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-trimethylsilylethylsulfonylamino)benzoate?
The IUPAC name of tert-butyl 3-(2-trimethylsilylethylsulfonylamino)benzoate (CID 25001347) is tert-butyl 3-(2-trimethylsilylethylsulfonylamino)benzoate.
What is the SMILES notation for tert-butyl 3-(2-trimethylsilylethylsulfonylamino)benzoate?
The canonical SMILES for tert-butyl 3-(2-trimethylsilylethylsulfonylamino)benzoate is CC(C)(C)OC(=O)c1cccc(NS(=O)(=O)CC[Si](C)(C)C)c1.
What is the InChIKey of tert-butyl 3-(2-trimethylsilylethylsulfonylamino)benzoate?
The InChIKey is QTWKNZINHCKFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4SSi/c1-16(2,3)21-15(18)13-8-7-9-14(12-13)17-22(19,20)10-11-23(4,5)6/h7-9,12,17H,10-11H2,1-6H3.
What are the key properties of tert-butyl 3-(2-trimethylsilylethylsulfonylamino)benzoate?
tert-butyl 3-(2-trimethylsilylethylsulfonylamino)benzoate has a molecular weight of 357.55 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-trimethylsilylethylsulfonylamino)benzoate is sourced from PubChem (CID 25001347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).