tert-butyl 4-[2-(tert-butylsulfinylamino)ethyl]benzoate

C17H27NO3S — CID 123323833

IUPACtert-butyl 4-[2-(tert-butylsulfinylamino)ethyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CCNS(=O)C(C)(C)C)cc1
InChIInChI=1S/C17H27NO3S/c1-16(2,3)21-15(19)14-9-7-13(8-10-14)11-12-18-22(20)17(4,5)6/h7-10,18H,11-12H2,1-6H3
InChIKeyDYRBNDJEIVSTQB-UHFFFAOYSA-N
MW325.47 g/mol
LogP3.24
Rot. Bonds5

About tert-butyl 4-[2-(tert-butylsulfinylamino)ethyl]benzoate

tert-butyl 4-[2-(tert-butylsulfinylamino)ethyl]benzoate (PubChem CID 123323833) has the molecular formula C17H27NO3S and a molecular weight of 325.47 g/mol. Its IUPAC name is tert-butyl 4-[2-(tert-butylsulfinylamino)ethyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[2-(tert-butylsulfinylamino)ethyl]benzoate
PubChem CID123323833
Molecular FormulaC17H27NO3S
Molecular Weight325.47 g/mol
Exact Mass325.17
IUPAC Nametert-butyl 4-[2-(tert-butylsulfinylamino)ethyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CCNS(=O)C(C)(C)C)cc1
InChIInChI=1S/C17H27NO3S/c1-16(2,3)21-15(19)14-9-7-13(8-10-14)11-12-18-22(20)17(4,5)6/h7-10,18H,11-12H2,1-6H3
InChIKeyDYRBNDJEIVSTQB-UHFFFAOYSA-N
XLogP3.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.47
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[2-(aminomethylamino)ethyl]benzoate
CID 57370866
tert-butyl 4-(3-methoxy-3-oxopropyl)benzoate
CID 10422914
tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 101184146
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590
tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326
tert-butyl 4-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]benzoate
CID 67396235
tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate
CID 58148672
methyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 59163123
propan-2-yl 4-[(tert-butylsulfinylamino)methyl]benzoate
CID 77434716
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
N-[4-(4-hydroxyphenyl)butyl]-2-methylpropane-2-sulfinamide
CID 146273865
tert-butyl 4-(5-oxopentyl)benzoate
CID 10400485

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(tert-butylsulfinylamino)ethyl]benzoate?
The IUPAC name of tert-butyl 4-[2-(tert-butylsulfinylamino)ethyl]benzoate (CID 123323833) is tert-butyl 4-[2-(tert-butylsulfinylamino)ethyl]benzoate.
What is the SMILES notation for tert-butyl 4-[2-(tert-butylsulfinylamino)ethyl]benzoate?
The canonical SMILES for tert-butyl 4-[2-(tert-butylsulfinylamino)ethyl]benzoate is CC(C)(C)OC(=O)c1ccc(CCNS(=O)C(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-[2-(tert-butylsulfinylamino)ethyl]benzoate?
The InChIKey is DYRBNDJEIVSTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3S/c1-16(2,3)21-15(19)14-9-7-13(8-10-14)11-12-18-22(20)17(4,5)6/h7-10,18H,11-12H2,1-6H3.
What are the key properties of tert-butyl 4-[2-(tert-butylsulfinylamino)ethyl]benzoate?
tert-butyl 4-[2-(tert-butylsulfinylamino)ethyl]benzoate has a molecular weight of 325.47 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(tert-butylsulfinylamino)ethyl]benzoate is sourced from PubChem (CID 123323833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).