2-bromo-N-(2,2-dimethylbutyl)-5-(methylaminomethyl)furan-3-sulfonamide

C12H21BrN2O3S — CID 103466005

IUPAC2-bromo-N-(2,2-dimethylbutyl)-5-(methylaminomethyl)furan-3-sulfonamide
SMILESCCC(C)(C)CNS(=O)(=O)c1cc(CNC)oc1Br
InChIInChI=1S/C12H21BrN2O3S/c1-5-12(2,3)8-15-19(16,17)10-6-9(7-14-4)18-11(10)13/h6,14-15H,5,7-8H2,1-4H3
InChIKeyZODTWRAGWPFBGT-UHFFFAOYSA-N
MW353.28 g/mol
LogP2.48
Rot. Bonds7

About 2-bromo-N-(2,2-dimethylbutyl)-5-(methylaminomethyl)furan-3-sulfonamide

2-bromo-N-(2,2-dimethylbutyl)-5-(methylaminomethyl)furan-3-sulfonamide (PubChem CID 103466005) has the molecular formula C12H21BrN2O3S and a molecular weight of 353.28 g/mol. Its IUPAC name is 2-bromo-N-(2,2-dimethylbutyl)-5-(methylaminomethyl)furan-3-sulfonamide.

Molecular Properties

Compound Name2-bromo-N-(2,2-dimethylbutyl)-5-(methylaminomethyl)furan-3-sulfonamide
PubChem CID103466005
Molecular FormulaC12H21BrN2O3S
Molecular Weight353.28 g/mol
Exact Mass352.05
IUPAC Name2-bromo-N-(2,2-dimethylbutyl)-5-(methylaminomethyl)furan-3-sulfonamide
SMILESCCC(C)(C)CNS(=O)(=O)c1cc(CNC)oc1Br
InChIInChI=1S/C12H21BrN2O3S/c1-5-12(2,3)8-15-19(16,17)10-6-9(7-14-4)18-11(10)13/h6,14-15H,5,7-8H2,1-4H3
InChIKeyZODTWRAGWPFBGT-UHFFFAOYSA-N
XLogP2.48
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.28
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-5-(methylaminomethyl)-N-(2,3,3-trimethylbutyl)furan-3-sulfonamide
CID 83147220
2-bromo-N-[(2-bromophenyl)methyl]-5-(methylaminomethyl)furan-3-sulfonamide
CID 106051929
2-bromo-N-[(4-chlorophenyl)methyl]-5-(methylaminomethyl)furan-3-sulfonamide
CID 106023358
2-bromo-5-(methylaminomethyl)-N-(oxan-4-ylmethyl)furan-3-sulfonamide
CID 106063015
2-bromo-5-(ethylaminomethyl)-N-(2-methoxy-2-methylpropyl)furan-3-sulfonamide
CID 106079980
2-bromo-N-[2-[cyclopropyl(ethyl)amino]ethyl]-5-(methylaminomethyl)furan-3-sulfonamide
CID 106094069
N-(2,2-dimethylbutyl)-2-methyl-5-[(propan-2-ylamino)methyl]furan-3-sulfonamide
CID 103465979
2-bromo-5-(methylaminomethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]furan-3-sulfonamide
CID 106068044
2-bromo-5-(methylaminomethyl)-N-(pyridazin-3-ylmethyl)furan-3-sulfonamide
CID 106089523
2-bromo-5-(methylaminomethyl)-N-(4-methylhexan-2-yl)furan-3-sulfonamide
CID 106066783
N-(2,2-dimethylbutyl)-2,4-dimethyl-5-(methylaminomethyl)benzenesulfonamide
CID 103465956
2-bromo-5-(methylaminomethyl)-N-piperidin-1-ylfuran-3-sulfonamide
CID 106075338

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2,2-dimethylbutyl)-5-(methylaminomethyl)furan-3-sulfonamide?
The IUPAC name of 2-bromo-N-(2,2-dimethylbutyl)-5-(methylaminomethyl)furan-3-sulfonamide (CID 103466005) is 2-bromo-N-(2,2-dimethylbutyl)-5-(methylaminomethyl)furan-3-sulfonamide.
What is the SMILES notation for 2-bromo-N-(2,2-dimethylbutyl)-5-(methylaminomethyl)furan-3-sulfonamide?
The canonical SMILES for 2-bromo-N-(2,2-dimethylbutyl)-5-(methylaminomethyl)furan-3-sulfonamide is CCC(C)(C)CNS(=O)(=O)c1cc(CNC)oc1Br.
What is the InChIKey of 2-bromo-N-(2,2-dimethylbutyl)-5-(methylaminomethyl)furan-3-sulfonamide?
The InChIKey is ZODTWRAGWPFBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN2O3S/c1-5-12(2,3)8-15-19(16,17)10-6-9(7-14-4)18-11(10)13/h6,14-15H,5,7-8H2,1-4H3.
What are the key properties of 2-bromo-N-(2,2-dimethylbutyl)-5-(methylaminomethyl)furan-3-sulfonamide?
2-bromo-N-(2,2-dimethylbutyl)-5-(methylaminomethyl)furan-3-sulfonamide has a molecular weight of 353.28 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2,2-dimethylbutyl)-5-(methylaminomethyl)furan-3-sulfonamide is sourced from PubChem (CID 103466005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).