tert-butyl 2-[[4-(2-methylpropanoylamino)phenyl]sulfonylamino]acetate

C16H24N2O5S — CID 22456229

IUPACtert-butyl 2-[[4-(2-methylpropanoylamino)phenyl]sulfonylamino]acetate
SMILESCC(C)C(=O)Nc1ccc(S(=O)(=O)NCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H24N2O5S/c1-11(2)15(20)18-12-6-8-13(9-7-12)24(21,22)17-10-14(19)23-16(3,4)5/h6-9,11,17H,10H2,1-5H3,(H,18,20)
InChIKeyJWBFBDWVUIVXLC-UHFFFAOYSA-N
MW356.44 g/mol
LogP1.90
Rot. Bonds6

About tert-butyl 2-[[4-(2-methylpropanoylamino)phenyl]sulfonylamino]acetate

tert-butyl 2-[[4-(2-methylpropanoylamino)phenyl]sulfonylamino]acetate (PubChem CID 22456229) has the molecular formula C16H24N2O5S and a molecular weight of 356.44 g/mol. Its IUPAC name is tert-butyl 2-[[4-(2-methylpropanoylamino)phenyl]sulfonylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-(2-methylpropanoylamino)phenyl]sulfonylamino]acetate
PubChem CID22456229
Molecular FormulaC16H24N2O5S
Molecular Weight356.44 g/mol
Exact Mass356.14
IUPAC Nametert-butyl 2-[[4-(2-methylpropanoylamino)phenyl]sulfonylamino]acetate
SMILESCC(C)C(=O)Nc1ccc(S(=O)(=O)NCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H24N2O5S/c1-11(2)15(20)18-12-6-8-13(9-7-12)24(21,22)17-10-14(19)23-16(3,4)5/h6-9,11,17H,10H2,1-5H3,(H,18,20)
InChIKeyJWBFBDWVUIVXLC-UHFFFAOYSA-N
XLogP1.90
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[(4-aminophenyl)sulfonylamino]acetate
CID 22456387
tert-butyl 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 22713394
tert-butyl 2-[[4-(cyclohexanecarbonylamino)phenyl]sulfonylamino]acetate
CID 22456406
N-[4-[(3-hydroxy-4,4-dimethylpentyl)sulfamoyl]phenyl]-2-methylpropanamide
CID 90523543
2-methyl-N-[4-(prop-2-enylsulfamoyl)phenyl]propanamide
CID 6467571
2-methyl-N-[4-(methylsulfamoyl)phenyl]propanamide
CID 17069914
tert-butyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]acetate
CID 20769580
tert-butyl 2-[[4-[(2-phenylmethoxybenzoyl)amino]phenyl]sulfonylamino]acetate
CID 22456308
tert-butyl 2-[[4-[(3,5-dibromophenyl)methoxy]phenyl]sulfonylamino]acetate
CID 72711054
N-[4-[[2-hydroxy-2-(4-phenylphenyl)propyl]sulfamoyl]phenyl]-2-methylpropanamide
CID 90497581
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 7839538
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 7954206

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-(2-methylpropanoylamino)phenyl]sulfonylamino]acetate?
The IUPAC name of tert-butyl 2-[[4-(2-methylpropanoylamino)phenyl]sulfonylamino]acetate (CID 22456229) is tert-butyl 2-[[4-(2-methylpropanoylamino)phenyl]sulfonylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[4-(2-methylpropanoylamino)phenyl]sulfonylamino]acetate?
The canonical SMILES for tert-butyl 2-[[4-(2-methylpropanoylamino)phenyl]sulfonylamino]acetate is CC(C)C(=O)Nc1ccc(S(=O)(=O)NCC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[[4-(2-methylpropanoylamino)phenyl]sulfonylamino]acetate?
The InChIKey is JWBFBDWVUIVXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5S/c1-11(2)15(20)18-12-6-8-13(9-7-12)24(21,22)17-10-14(19)23-16(3,4)5/h6-9,11,17H,10H2,1-5H3,(H,18,20).
What are the key properties of tert-butyl 2-[[4-(2-methylpropanoylamino)phenyl]sulfonylamino]acetate?
tert-butyl 2-[[4-(2-methylpropanoylamino)phenyl]sulfonylamino]acetate has a molecular weight of 356.44 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-(2-methylpropanoylamino)phenyl]sulfonylamino]acetate is sourced from PubChem (CID 22456229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).