tert-butyl 5-bromo-4-sulfamoylfuran-2-carboxylate

C9H12BrNO5S — CID 65379816

IUPACtert-butyl 5-bromo-4-sulfamoylfuran-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(S(N)(=O)=O)c(Br)o1
InChIInChI=1S/C9H12BrNO5S/c1-9(2,3)16-8(12)5-4-6(7(10)15-5)17(11,13)14/h4H,1-3H3,(H2,11,13,14)
InChIKeyKXRUOWSKDXIMIG-UHFFFAOYSA-N
MW326.17 g/mol
LogP1.64
Rot. Bonds2

About tert-butyl 5-bromo-4-sulfamoylfuran-2-carboxylate

tert-butyl 5-bromo-4-sulfamoylfuran-2-carboxylate (PubChem CID 65379816) has the molecular formula C9H12BrNO5S and a molecular weight of 326.17 g/mol. Its IUPAC name is tert-butyl 5-bromo-4-sulfamoylfuran-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-4-sulfamoylfuran-2-carboxylate
PubChem CID65379816
Molecular FormulaC9H12BrNO5S
Molecular Weight326.17 g/mol
Exact Mass324.96
IUPAC Nametert-butyl 5-bromo-4-sulfamoylfuran-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(S(N)(=O)=O)c(Br)o1
InChIInChI=1S/C9H12BrNO5S/c1-9(2,3)16-8(12)5-4-6(7(10)15-5)17(11,13)14/h4H,1-3H3,(H2,11,13,14)
InChIKeyKXRUOWSKDXIMIG-UHFFFAOYSA-N
XLogP1.64
TPSA99.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 5-methyl-4-sulfamoylfuran-2-carboxylate
CID 65382030
2-methoxyethyl 5-bromo-4-sulfamoylfuran-2-carboxylate
CID 65381468
2-propan-2-yloxyethyl 5-bromo-4-sulfamoylfuran-2-carboxylate
CID 65382070
hexyl 5-bromo-4-sulfamoylfuran-2-carboxylate
CID 65382703
(2-methylcyclohexyl) 5-bromo-4-sulfamoylfuran-2-carboxylate
CID 65382680
(4-methylcyclohexyl) 5-bromo-4-sulfamoylfuran-2-carboxylate
CID 65381254
2-(3-methoxypropoxy)ethyl 5-bromo-4-sulfamoylfuran-2-carboxylate
CID 103181676
tert-butyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate
CID 65398469
5-bromo-N-(3,3-dimethylbutan-2-yl)-4-sulfamoylfuran-2-carboxamide
CID 113458101
5-bromo-N-(2-methyl-2-methylsulfonylpropyl)-4-sulfamoylfuran-2-carboxamide
CID 79558158
5-bromo-N-(2-methoxyethyl)-N-methyl-4-sulfamoylfuran-2-carboxamide
CID 65387444
tert-butyl 4-bromo-2-fluoro-5-sulfamoylbenzoate
CID 65382446

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-4-sulfamoylfuran-2-carboxylate?
The IUPAC name of tert-butyl 5-bromo-4-sulfamoylfuran-2-carboxylate (CID 65379816) is tert-butyl 5-bromo-4-sulfamoylfuran-2-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-4-sulfamoylfuran-2-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-4-sulfamoylfuran-2-carboxylate is CC(C)(C)OC(=O)c1cc(S(N)(=O)=O)c(Br)o1.
What is the InChIKey of tert-butyl 5-bromo-4-sulfamoylfuran-2-carboxylate?
The InChIKey is KXRUOWSKDXIMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO5S/c1-9(2,3)16-8(12)5-4-6(7(10)15-5)17(11,13)14/h4H,1-3H3,(H2,11,13,14).
What are the key properties of tert-butyl 5-bromo-4-sulfamoylfuran-2-carboxylate?
tert-butyl 5-bromo-4-sulfamoylfuran-2-carboxylate has a molecular weight of 326.17 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-4-sulfamoylfuran-2-carboxylate is sourced from PubChem (CID 65379816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).