tert-butyl 3-[1-(tert-butylsulfinylamino)ethyl]benzoate

C17H27NO3S — CID 76779879

IUPACtert-butyl 3-[1-(tert-butylsulfinylamino)ethyl]benzoate
SMILESCC(NS(=O)C(C)(C)C)c1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H27NO3S/c1-12(18-22(20)17(5,6)7)13-9-8-10-14(11-13)15(19)21-16(2,3)4/h8-12,18H,1-7H3
InChIKeyXWWGXIIVFAMEJM-UHFFFAOYSA-N
MW325.47 g/mol
LogP3.75
Rot. Bonds4

About tert-butyl 3-[1-(tert-butylsulfinylamino)ethyl]benzoate

tert-butyl 3-[1-(tert-butylsulfinylamino)ethyl]benzoate (PubChem CID 76779879) has the molecular formula C17H27NO3S and a molecular weight of 325.47 g/mol. Its IUPAC name is tert-butyl 3-[1-(tert-butylsulfinylamino)ethyl]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[1-(tert-butylsulfinylamino)ethyl]benzoate
PubChem CID76779879
Molecular FormulaC17H27NO3S
Molecular Weight325.47 g/mol
Exact Mass325.17
IUPAC Nametert-butyl 3-[1-(tert-butylsulfinylamino)ethyl]benzoate
SMILESCC(NS(=O)C(C)(C)C)c1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H27NO3S/c1-12(18-22(20)17(5,6)7)13-9-8-10-14(11-13)15(19)21-16(2,3)4/h8-12,18H,1-7H3
InChIKeyXWWGXIIVFAMEJM-UHFFFAOYSA-N
XLogP3.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.47
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate
CID 67395736
tert-butyl 4-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]benzoate
CID 67396235
methyl 3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 154729915
tert-butyl 5-[1-(tert-butylsulfinylamino)ethyl]-1-methylpyrrole-3-carboxylate
CID 77277711
(R)-2-methyl-N-[1-(3-methylphenyl)ethyl]propane-2-sulfinamide
CID 140937180
N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 139414582
(R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 139414588
tert-butyl 3-(3,3-dimethylpentan-2-yl)benzoate
CID 123261488
tert-butyl 3-[(1R)-1-aminopropyl]benzoate
CID 66935281
tert-butyl 3-(methylcarbamoyl)benzoate
CID 138647614
tert-butyl 4-[(1R)-1-(tert-butylsulfinylamino)-2,2,2-trifluoroethyl]benzoate
CID 67395689
N-[(1R)-1-(3-ethoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 172536135

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(tert-butylsulfinylamino)ethyl]benzoate?
The IUPAC name of tert-butyl 3-[1-(tert-butylsulfinylamino)ethyl]benzoate (CID 76779879) is tert-butyl 3-[1-(tert-butylsulfinylamino)ethyl]benzoate.
What is the SMILES notation for tert-butyl 3-[1-(tert-butylsulfinylamino)ethyl]benzoate?
The canonical SMILES for tert-butyl 3-[1-(tert-butylsulfinylamino)ethyl]benzoate is CC(NS(=O)C(C)(C)C)c1cccc(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-[1-(tert-butylsulfinylamino)ethyl]benzoate?
The InChIKey is XWWGXIIVFAMEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3S/c1-12(18-22(20)17(5,6)7)13-9-8-10-14(11-13)15(19)21-16(2,3)4/h8-12,18H,1-7H3.
What are the key properties of tert-butyl 3-[1-(tert-butylsulfinylamino)ethyl]benzoate?
tert-butyl 3-[1-(tert-butylsulfinylamino)ethyl]benzoate has a molecular weight of 325.47 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(tert-butylsulfinylamino)ethyl]benzoate is sourced from PubChem (CID 76779879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).