2-bromo-5-[(2,2-dimethyloxan-4-yl)carbamoyl]furan-3-sulfonyl chloride

C12H15BrClNO5S — CID 83036283

IUPAC2-bromo-5-[(2,2-dimethyloxan-4-yl)carbamoyl]furan-3-sulfonyl chloride
SMILESCC1(C)CC(NC(=O)c2cc(S(=O)(=O)Cl)c(Br)o2)CCO1
InChIInChI=1S/C12H15BrClNO5S/c1-12(2)6-7(3-4-19-12)15-11(16)8-5-9(10(13)20-8)21(14,17)18/h5,7H,3-4,6H2,1-2H3,(H,15,16)
InChIKeyRKDOZLREUGMOTD-UHFFFAOYSA-N
MW400.68 g/mol
LogP2.66
Rot. Bonds3

About 2-bromo-5-[(2,2-dimethyloxan-4-yl)carbamoyl]furan-3-sulfonyl chloride

2-bromo-5-[(2,2-dimethyloxan-4-yl)carbamoyl]furan-3-sulfonyl chloride (PubChem CID 83036283) has the molecular formula C12H15BrClNO5S and a molecular weight of 400.68 g/mol. Its IUPAC name is 2-bromo-5-[(2,2-dimethyloxan-4-yl)carbamoyl]furan-3-sulfonyl chloride.

Molecular Properties

Compound Name2-bromo-5-[(2,2-dimethyloxan-4-yl)carbamoyl]furan-3-sulfonyl chloride
PubChem CID83036283
Molecular FormulaC12H15BrClNO5S
Molecular Weight400.68 g/mol
Exact Mass398.95
IUPAC Name2-bromo-5-[(2,2-dimethyloxan-4-yl)carbamoyl]furan-3-sulfonyl chloride
SMILESCC1(C)CC(NC(=O)c2cc(S(=O)(=O)Cl)c(Br)o2)CCO1
InChIInChI=1S/C12H15BrClNO5S/c1-12(2)6-7(3-4-19-12)15-11(16)8-5-9(10(13)20-8)21(14,17)18/h5,7H,3-4,6H2,1-2H3,(H,15,16)
InChIKeyRKDOZLREUGMOTD-UHFFFAOYSA-N
XLogP2.66
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.68
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-(2,2-dimethyloxan-4-yl)-3-methylfuran-2-carboxamide
CID 167929645
5-[(4,4-dimethylcyclohexyl)carbamoyl]-2-methylfuran-3-sulfonyl chloride
CID 65398806
N-(2,2-dimethyloxan-4-yl)furan-2-carboxamide
CID 115563926
5-bromo-N-(2,2-dimethylcyclopropyl)-4-sulfamoylfuran-2-carboxamide
CID 65388249
2-bromo-5-(1-cyclopropylpropan-2-ylcarbamoyl)furan-3-sulfonyl chloride
CID 65397451
3-(chloromethyl)-N-(2,2-dimethyloxan-4-yl)benzamide
CID 83033483
2-bromo-5-(2-cyclopropylpropylcarbamoyl)furan-3-sulfonyl chloride
CID 113476424
5-bromo-N-cycloheptyl-4-sulfamoylfuran-2-carboxamide
CID 65374860
6-bromo-N-(2,2-dimethyloxan-4-yl)pyridine-2-carboxamide
CID 103890092
2-amino-N-(2,2-dimethyloxan-4-yl)-5-hydroxybenzamide
CID 107075856
3-bromo-N-(2,2-dimethyloxan-4-yl)-4-methoxybenzamide
CID 115563924
N-(2,2-dimethyloxan-4-yl)-4-(ethylamino)benzamide
CID 83039025

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(2,2-dimethyloxan-4-yl)carbamoyl]furan-3-sulfonyl chloride?
The IUPAC name of 2-bromo-5-[(2,2-dimethyloxan-4-yl)carbamoyl]furan-3-sulfonyl chloride (CID 83036283) is 2-bromo-5-[(2,2-dimethyloxan-4-yl)carbamoyl]furan-3-sulfonyl chloride.
What is the SMILES notation for 2-bromo-5-[(2,2-dimethyloxan-4-yl)carbamoyl]furan-3-sulfonyl chloride?
The canonical SMILES for 2-bromo-5-[(2,2-dimethyloxan-4-yl)carbamoyl]furan-3-sulfonyl chloride is CC1(C)CC(NC(=O)c2cc(S(=O)(=O)Cl)c(Br)o2)CCO1.
What is the InChIKey of 2-bromo-5-[(2,2-dimethyloxan-4-yl)carbamoyl]furan-3-sulfonyl chloride?
The InChIKey is RKDOZLREUGMOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO5S/c1-12(2)6-7(3-4-19-12)15-11(16)8-5-9(10(13)20-8)21(14,17)18/h5,7H,3-4,6H2,1-2H3,(H,15,16).
What are the key properties of 2-bromo-5-[(2,2-dimethyloxan-4-yl)carbamoyl]furan-3-sulfonyl chloride?
2-bromo-5-[(2,2-dimethyloxan-4-yl)carbamoyl]furan-3-sulfonyl chloride has a molecular weight of 400.68 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(2,2-dimethyloxan-4-yl)carbamoyl]furan-3-sulfonyl chloride is sourced from PubChem (CID 83036283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).