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

C17H20N2O5S2 — CID 12968222

IUPACtert-butyl 2-[[4-(thiophene-2-carbonylamino)phenyl]sulfonylamino]acetate
SMILESCC(C)(C)OC(=O)CNS(=O)(=O)c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C17H20N2O5S2/c1-17(2,3)24-15(20)11-18-26(22,23)13-8-6-12(7-9-13)19-16(21)14-5-4-10-25-14/h4-10,18H,11H2,1-3H3,(H,19,21)
InChIKeyXNIFCHAKAYQKGA-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.62
Rot. Bonds6

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

tert-butyl 2-[[4-(thiophene-2-carbonylamino)phenyl]sulfonylamino]acetate (PubChem CID 12968222) has the molecular formula C17H20N2O5S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is tert-butyl 2-[[4-(thiophene-2-carbonylamino)phenyl]sulfonylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-(thiophene-2-carbonylamino)phenyl]sulfonylamino]acetate
PubChem CID12968222
Molecular FormulaC17H20N2O5S2
Molecular Weight396.49 g/mol
Exact Mass396.08
IUPAC Nametert-butyl 2-[[4-(thiophene-2-carbonylamino)phenyl]sulfonylamino]acetate
SMILESCC(C)(C)OC(=O)CNS(=O)(=O)c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C17H20N2O5S2/c1-17(2,3)24-15(20)11-18-26(22,23)13-8-6-12(7-9-13)19-16(21)14-5-4-10-25-14/h4-10,18H,11H2,1-3H3,(H,19,21)
InChIKeyXNIFCHAKAYQKGA-UHFFFAOYSA-N
XLogP2.62
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-(thiophene-2-carbonylamino)phenyl]sulfonylamino]acetate?
The IUPAC name of tert-butyl 2-[[4-(thiophene-2-carbonylamino)phenyl]sulfonylamino]acetate (CID 12968222) is tert-butyl 2-[[4-(thiophene-2-carbonylamino)phenyl]sulfonylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[4-(thiophene-2-carbonylamino)phenyl]sulfonylamino]acetate?
The canonical SMILES for tert-butyl 2-[[4-(thiophene-2-carbonylamino)phenyl]sulfonylamino]acetate is CC(C)(C)OC(=O)CNS(=O)(=O)c1ccc(NC(=O)c2cccs2)cc1.
What is the InChIKey of tert-butyl 2-[[4-(thiophene-2-carbonylamino)phenyl]sulfonylamino]acetate?
The InChIKey is XNIFCHAKAYQKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S2/c1-17(2,3)24-15(20)11-18-26(22,23)13-8-6-12(7-9-13)19-16(21)14-5-4-10-25-14/h4-10,18H,11H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl 2-[[4-(thiophene-2-carbonylamino)phenyl]sulfonylamino]acetate?
tert-butyl 2-[[4-(thiophene-2-carbonylamino)phenyl]sulfonylamino]acetate has a molecular weight of 396.49 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-(thiophene-2-carbonylamino)phenyl]sulfonylamino]acetate is sourced from PubChem (CID 12968222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).