tert-butyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate

C15H23Br2NO5S2 — CID 3753527

IUPACtert-butyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCC(C)(C)OCC(NS(=O)(=O)c1cc(Br)c(Br)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H23Br2NO5S2/c1-14(2,3)22-8-10(13(19)23-15(4,5)6)18-25(20,21)11-7-9(16)12(17)24-11/h7,10,18H,8H2,1-6H3
InChIKeyBJFQCUHRYMRXFC-UHFFFAOYSA-N
MW521.29 g/mol
LogP4.08
Rot. Bonds6

About tert-butyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate

tert-butyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate (PubChem CID 3753527) has the molecular formula C15H23Br2NO5S2 and a molecular weight of 521.29 g/mol. Its IUPAC name is tert-butyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
PubChem CID3753527
Molecular FormulaC15H23Br2NO5S2
Molecular Weight521.29 g/mol
Exact Mass518.94
IUPAC Nametert-butyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCC(C)(C)OCC(NS(=O)(=O)c1cc(Br)c(Br)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H23Br2NO5S2/c1-14(2,3)22-8-10(13(19)23-15(4,5)6)18-25(20,21)11-7-9(16)12(17)24-11/h7,10,18H,8H2,1-6H3
InChIKeyBJFQCUHRYMRXFC-UHFFFAOYSA-N
XLogP4.08
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.29
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate with MolForge

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Related Compounds

methyl (2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-methylbutanoate
CID 10736960
N-(5-bromothien-2-ylsulfonyl)glycine ethyl ester
CID 19681623
Methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-methylbutanoate
CID 43404930
Ethane;methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]acetate;propane
CID 141938318
Ethyl 2-amino-3-[(2,5-dibromothiophen-3-yl)sulfonylamino]propanoate
CID 145901243
Propan-2-yl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3722053
Tert-butyl 4-[(4,5-dibromothiophen-2-yl)sulfonylamino]butanoate
CID 3731532
Butyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetate
CID 3739723
Methyl 3-[(2-methylpropan-2-yl)oxy]-2-(thiophen-2-ylsulfonylamino)propanoate
CID 3742160
Ethyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetate
CID 3759616
Tert-butyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 3767684
Diethyl 2-[(5-bromothiophen-2-yl)sulfonylamino]propanedioate
CID 3847208

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The IUPAC name of tert-butyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate (CID 3753527) is tert-butyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate.
What is the SMILES notation for tert-butyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The canonical SMILES for tert-butyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate is CC(C)(C)OCC(NS(=O)(=O)c1cc(Br)c(Br)s1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The InChIKey is BJFQCUHRYMRXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23Br2NO5S2/c1-14(2,3)22-8-10(13(19)23-15(4,5)6)18-25(20,21)11-7-9(16)12(17)24-11/h7,10,18H,8H2,1-6H3.
What are the key properties of tert-butyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
tert-butyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate has a molecular weight of 521.29 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate is sourced from PubChem (CID 3753527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).