tert-butyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate

C15H24BrNO5S2 — CID 3767684

IUPACtert-butyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCC(C)(C)OCC(NS(=O)(=O)c1ccc(Br)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H24BrNO5S2/c1-14(2,3)21-9-10(13(18)22-15(4,5)6)17-24(19,20)12-8-7-11(16)23-12/h7-8,10,17H,9H2,1-6H3
InChIKeyMNKBOIAHJFSHSX-UHFFFAOYSA-N
MW442.40 g/mol
LogP3.31
Rot. Bonds6

About tert-butyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate

tert-butyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate (PubChem CID 3767684) has the molecular formula C15H24BrNO5S2 and a molecular weight of 442.40 g/mol. Its IUPAC name is tert-butyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
PubChem CID3767684
Molecular FormulaC15H24BrNO5S2
Molecular Weight442.40 g/mol
Exact Mass441.03
IUPAC Nametert-butyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCC(C)(C)OCC(NS(=O)(=O)c1ccc(Br)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H24BrNO5S2/c1-14(2,3)21-9-10(13(18)22-15(4,5)6)17-24(19,20)12-8-7-11(16)23-12/h7-8,10,17H,9H2,1-6H3
InChIKeyMNKBOIAHJFSHSX-UHFFFAOYSA-N
XLogP3.31
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The IUPAC name of tert-butyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate (CID 3767684) is tert-butyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate.
What is the SMILES notation for tert-butyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The canonical SMILES for tert-butyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate is CC(C)(C)OCC(NS(=O)(=O)c1ccc(Br)s1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The InChIKey is MNKBOIAHJFSHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO5S2/c1-14(2,3)21-9-10(13(18)22-15(4,5)6)17-24(19,20)12-8-7-11(16)23-12/h7-8,10,17H,9H2,1-6H3.
What are the key properties of tert-butyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
tert-butyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate has a molecular weight of 442.40 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate is sourced from PubChem (CID 3767684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).