tert-butyl 4-[methylsulfonyl-(2-oxooxolan-3-yl)amino]benzoate

C16H21NO6S — CID 141332220

IUPACtert-butyl 4-[methylsulfonyl-(2-oxooxolan-3-yl)amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(N(C2CCOC2=O)S(C)(=O)=O)cc1
InChIInChI=1S/C16H21NO6S/c1-16(2,3)23-14(18)11-5-7-12(8-6-11)17(24(4,20)21)13-9-10-22-15(13)19/h5-8,13H,9-10H2,1-4H3
InChIKeyAQXGPXRWKIXFFE-UHFFFAOYSA-N
MW355.41 g/mol
LogP1.72
Rot. Bonds4

About tert-butyl 4-[methylsulfonyl-(2-oxooxolan-3-yl)amino]benzoate

tert-butyl 4-[methylsulfonyl-(2-oxooxolan-3-yl)amino]benzoate (PubChem CID 141332220) has the molecular formula C16H21NO6S and a molecular weight of 355.41 g/mol. Its IUPAC name is tert-butyl 4-[methylsulfonyl-(2-oxooxolan-3-yl)amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[methylsulfonyl-(2-oxooxolan-3-yl)amino]benzoate
PubChem CID141332220
Molecular FormulaC16H21NO6S
Molecular Weight355.41 g/mol
Exact Mass355.11
IUPAC Nametert-butyl 4-[methylsulfonyl-(2-oxooxolan-3-yl)amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(N(C2CCOC2=O)S(C)(=O)=O)cc1
InChIInChI=1S/C16H21NO6S/c1-16(2,3)23-14(18)11-5-7-12(8-6-11)17(24(4,20)21)13-9-10-22-15(13)19/h5-8,13H,9-10H2,1-4H3
InChIKeyAQXGPXRWKIXFFE-UHFFFAOYSA-N
XLogP1.72
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[methylsulfonyl-(2-oxooxolan-3-yl)amino]benzoate?
The IUPAC name of tert-butyl 4-[methylsulfonyl-(2-oxooxolan-3-yl)amino]benzoate (CID 141332220) is tert-butyl 4-[methylsulfonyl-(2-oxooxolan-3-yl)amino]benzoate.
What is the SMILES notation for tert-butyl 4-[methylsulfonyl-(2-oxooxolan-3-yl)amino]benzoate?
The canonical SMILES for tert-butyl 4-[methylsulfonyl-(2-oxooxolan-3-yl)amino]benzoate is CC(C)(C)OC(=O)c1ccc(N(C2CCOC2=O)S(C)(=O)=O)cc1.
What is the InChIKey of tert-butyl 4-[methylsulfonyl-(2-oxooxolan-3-yl)amino]benzoate?
The InChIKey is AQXGPXRWKIXFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6S/c1-16(2,3)23-14(18)11-5-7-12(8-6-11)17(24(4,20)21)13-9-10-22-15(13)19/h5-8,13H,9-10H2,1-4H3.
What are the key properties of tert-butyl 4-[methylsulfonyl-(2-oxooxolan-3-yl)amino]benzoate?
tert-butyl 4-[methylsulfonyl-(2-oxooxolan-3-yl)amino]benzoate has a molecular weight of 355.41 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[methylsulfonyl-(2-oxooxolan-3-yl)amino]benzoate is sourced from PubChem (CID 141332220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).