2-bromo-N-(1,4-dioxan-2-ylmethyl)-5-(ethylaminomethyl)furan-3-sulfonamide

C12H19BrN2O5S — CID 106016690

IUPAC2-bromo-N-(1,4-dioxan-2-ylmethyl)-5-(ethylaminomethyl)furan-3-sulfonamide
SMILESCCNCc1cc(S(=O)(=O)NCC2COCCO2)c(Br)o1
InChIInChI=1S/C12H19BrN2O5S/c1-2-14-6-9-5-11(12(13)20-9)21(16,17)15-7-10-8-18-3-4-19-10/h5,10,14-15H,2-4,6-8H2,1H3
InChIKeyWOKGSXMRWTZEJB-UHFFFAOYSA-N
MW383.26 g/mol
LogP0.85
Rot. Bonds7

About 2-bromo-N-(1,4-dioxan-2-ylmethyl)-5-(ethylaminomethyl)furan-3-sulfonamide

2-bromo-N-(1,4-dioxan-2-ylmethyl)-5-(ethylaminomethyl)furan-3-sulfonamide (PubChem CID 106016690) has the molecular formula C12H19BrN2O5S and a molecular weight of 383.26 g/mol. Its IUPAC name is 2-bromo-N-(1,4-dioxan-2-ylmethyl)-5-(ethylaminomethyl)furan-3-sulfonamide.

Molecular Properties

Compound Name2-bromo-N-(1,4-dioxan-2-ylmethyl)-5-(ethylaminomethyl)furan-3-sulfonamide
PubChem CID106016690
Molecular FormulaC12H19BrN2O5S
Molecular Weight383.26 g/mol
Exact Mass382.02
IUPAC Name2-bromo-N-(1,4-dioxan-2-ylmethyl)-5-(ethylaminomethyl)furan-3-sulfonamide
SMILESCCNCc1cc(S(=O)(=O)NCC2COCCO2)c(Br)o1
InChIInChI=1S/C12H19BrN2O5S/c1-2-14-6-9-5-11(12(13)20-9)21(16,17)15-7-10-8-18-3-4-19-10/h5,10,14-15H,2-4,6-8H2,1H3
InChIKeyWOKGSXMRWTZEJB-UHFFFAOYSA-N
XLogP0.85
TPSA89.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.26
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,4-dioxan-2-ylmethyl)-2-(ethylaminomethyl)benzenesulfonamide
CID 106016670
N-(1,4-dioxan-2-ylmethyl)-3-(ethylaminomethyl)benzenesulfonamide
CID 106016635
4-amino-2-bromo-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide
CID 54908255
2-bromo-5-(ethylaminomethyl)-N-(2-methoxy-2-methylpropyl)furan-3-sulfonamide
CID 106079980
N-(1,4-dioxan-2-ylmethyl)-2-(methylaminomethyl)thiophene-3-sulfonamide
CID 106016685
2-bromo-5-(ethylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)furan-3-sulfonamide
CID 106013304
5-amino-N-(1,4-dioxan-2-ylmethyl)-2,3-dimethylbenzenesulfonamide
CID 61024883
2-bromo-5-(ethylaminomethyl)-N-(thian-4-yl)furan-3-sulfonamide
CID 106084419
2-(1,4-dioxan-2-ylmethylsulfamoyl)benzenecarbothioamide
CID 61023716
2-bromo-5-(methylaminomethyl)-N-(oxan-4-ylmethyl)furan-3-sulfonamide
CID 106063015
2-bromo-5-(ethylaminomethyl)-N-[2-(2-methoxyethoxy)ethyl]furan-3-sulfonamide
CID 106051221
2-bromo-N-(2-butoxyethyl)-5-(ethylaminomethyl)furan-3-sulfonamide
CID 106017578

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1,4-dioxan-2-ylmethyl)-5-(ethylaminomethyl)furan-3-sulfonamide?
The IUPAC name of 2-bromo-N-(1,4-dioxan-2-ylmethyl)-5-(ethylaminomethyl)furan-3-sulfonamide (CID 106016690) is 2-bromo-N-(1,4-dioxan-2-ylmethyl)-5-(ethylaminomethyl)furan-3-sulfonamide.
What is the SMILES notation for 2-bromo-N-(1,4-dioxan-2-ylmethyl)-5-(ethylaminomethyl)furan-3-sulfonamide?
The canonical SMILES for 2-bromo-N-(1,4-dioxan-2-ylmethyl)-5-(ethylaminomethyl)furan-3-sulfonamide is CCNCc1cc(S(=O)(=O)NCC2COCCO2)c(Br)o1.
What is the InChIKey of 2-bromo-N-(1,4-dioxan-2-ylmethyl)-5-(ethylaminomethyl)furan-3-sulfonamide?
The InChIKey is WOKGSXMRWTZEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O5S/c1-2-14-6-9-5-11(12(13)20-9)21(16,17)15-7-10-8-18-3-4-19-10/h5,10,14-15H,2-4,6-8H2,1H3.
What are the key properties of 2-bromo-N-(1,4-dioxan-2-ylmethyl)-5-(ethylaminomethyl)furan-3-sulfonamide?
2-bromo-N-(1,4-dioxan-2-ylmethyl)-5-(ethylaminomethyl)furan-3-sulfonamide has a molecular weight of 383.26 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1,4-dioxan-2-ylmethyl)-5-(ethylaminomethyl)furan-3-sulfonamide is sourced from PubChem (CID 106016690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).