tert-butyl 2-[(5-bromothiophen-2-yl)sulfonylamino]acetate

C10H14BrNO4S2 — CID 53328861

IUPACtert-butyl 2-[(5-bromothiophen-2-yl)sulfonylamino]acetate
SMILESCC(C)(C)OC(=O)CNS(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C10H14BrNO4S2/c1-10(2,3)16-8(13)6-12-18(14,15)9-5-4-7(11)17-9/h4-5,12H,6H2,1-3H3
InChIKeyJYPKLTWDVSCYDT-UHFFFAOYSA-N
MW356.26 g/mol
LogP2.13
Rot. Bonds4

About tert-butyl 2-[(5-bromothiophen-2-yl)sulfonylamino]acetate

tert-butyl 2-[(5-bromothiophen-2-yl)sulfonylamino]acetate (PubChem CID 53328861) has the molecular formula C10H14BrNO4S2 and a molecular weight of 356.26 g/mol. Its IUPAC name is tert-butyl 2-[(5-bromothiophen-2-yl)sulfonylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(5-bromothiophen-2-yl)sulfonylamino]acetate
PubChem CID53328861
Molecular FormulaC10H14BrNO4S2
Molecular Weight356.26 g/mol
Exact Mass354.95
IUPAC Nametert-butyl 2-[(5-bromothiophen-2-yl)sulfonylamino]acetate
SMILESCC(C)(C)OC(=O)CNS(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C10H14BrNO4S2/c1-10(2,3)16-8(13)6-12-18(14,15)9-5-4-7(11)17-9/h4-5,12H,6H2,1-3H3
InChIKeyJYPKLTWDVSCYDT-UHFFFAOYSA-N
XLogP2.13
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5-bromothiophen-2-yl)sulfonylamino]acetate?
The IUPAC name of tert-butyl 2-[(5-bromothiophen-2-yl)sulfonylamino]acetate (CID 53328861) is tert-butyl 2-[(5-bromothiophen-2-yl)sulfonylamino]acetate.
What is the SMILES notation for tert-butyl 2-[(5-bromothiophen-2-yl)sulfonylamino]acetate?
The canonical SMILES for tert-butyl 2-[(5-bromothiophen-2-yl)sulfonylamino]acetate is CC(C)(C)OC(=O)CNS(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of tert-butyl 2-[(5-bromothiophen-2-yl)sulfonylamino]acetate?
The InChIKey is JYPKLTWDVSCYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO4S2/c1-10(2,3)16-8(13)6-12-18(14,15)9-5-4-7(11)17-9/h4-5,12H,6H2,1-3H3.
What are the key properties of tert-butyl 2-[(5-bromothiophen-2-yl)sulfonylamino]acetate?
tert-butyl 2-[(5-bromothiophen-2-yl)sulfonylamino]acetate has a molecular weight of 356.26 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5-bromothiophen-2-yl)sulfonylamino]acetate is sourced from PubChem (CID 53328861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).