2-bromo-5-(ethylaminomethyl)-N-(thian-4-yl)furan-3-sulfonamide

C12H19BrN2O3S2 — CID 106084419

IUPAC2-bromo-5-(ethylaminomethyl)-N-(thian-4-yl)furan-3-sulfonamide
SMILESCCNCc1cc(S(=O)(=O)NC2CCSCC2)c(Br)o1
InChIInChI=1S/C12H19BrN2O3S2/c1-2-14-8-10-7-11(12(13)18-10)20(16,17)15-9-3-5-19-6-4-9/h7,9,14-15H,2-6,8H2,1H3
InChIKeyYVGCQJAJSPEUEK-UHFFFAOYSA-N
MW383.33 g/mol
LogP2.33
Rot. Bonds6

About 2-bromo-5-(ethylaminomethyl)-N-(thian-4-yl)furan-3-sulfonamide

2-bromo-5-(ethylaminomethyl)-N-(thian-4-yl)furan-3-sulfonamide (PubChem CID 106084419) has the molecular formula C12H19BrN2O3S2 and a molecular weight of 383.33 g/mol. Its IUPAC name is 2-bromo-5-(ethylaminomethyl)-N-(thian-4-yl)furan-3-sulfonamide.

Molecular Properties

Compound Name2-bromo-5-(ethylaminomethyl)-N-(thian-4-yl)furan-3-sulfonamide
PubChem CID106084419
Molecular FormulaC12H19BrN2O3S2
Molecular Weight383.33 g/mol
Exact Mass382.00
IUPAC Name2-bromo-5-(ethylaminomethyl)-N-(thian-4-yl)furan-3-sulfonamide
SMILESCCNCc1cc(S(=O)(=O)NC2CCSCC2)c(Br)o1
InChIInChI=1S/C12H19BrN2O3S2/c1-2-14-8-10-7-11(12(13)18-10)20(16,17)15-9-3-5-19-6-4-9/h7,9,14-15H,2-6,8H2,1H3
InChIKeyYVGCQJAJSPEUEK-UHFFFAOYSA-N
XLogP2.33
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(ethylaminomethyl)-N-(thian-4-yl)benzenesulfonamide
CID 106084383
2-bromo-N-(1,4-dithian-2-ylmethyl)-5-(ethylaminomethyl)furan-3-sulfonamide
CID 106078422
5-(ethylaminomethyl)-2-methyl-N-(thian-4-yl)benzenesulfonamide
CID 106084377
3-(ethylaminomethyl)-2-methyl-N-(thian-4-yl)benzenesulfonamide
CID 106084483
2-methyl-5-(propylaminomethyl)-N-(thiolan-3-yl)furan-3-sulfonamide
CID 106086445
2-bromo-N-(2-methyloxolan-3-yl)-5-(propylaminomethyl)furan-3-sulfonamide
CID 106076177
2-bromo-5-(ethylaminomethyl)-N-(2-methylsulfanylethyl)furan-3-sulfonamide
CID 114141319
2-bromo-N-(1,4-dioxan-2-ylmethyl)-5-(ethylaminomethyl)furan-3-sulfonamide
CID 106016690
2-bromo-N-(3-ethylsulfanylcyclopentyl)-5-(hydroxymethyl)furan-3-sulfonamide
CID 106001344
2-bromo-5-(ethylaminomethyl)-N-(2-methoxy-2-methylpropyl)furan-3-sulfonamide
CID 106079980
2-bromo-N-(2-butoxyethyl)-5-(ethylaminomethyl)furan-3-sulfonamide
CID 106017578
5-(aminomethyl)-2-bromo-N-(4-methylsulfanylcyclohexyl)furan-3-sulfonamide
CID 106090773

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(ethylaminomethyl)-N-(thian-4-yl)furan-3-sulfonamide?
The IUPAC name of 2-bromo-5-(ethylaminomethyl)-N-(thian-4-yl)furan-3-sulfonamide (CID 106084419) is 2-bromo-5-(ethylaminomethyl)-N-(thian-4-yl)furan-3-sulfonamide.
What is the SMILES notation for 2-bromo-5-(ethylaminomethyl)-N-(thian-4-yl)furan-3-sulfonamide?
The canonical SMILES for 2-bromo-5-(ethylaminomethyl)-N-(thian-4-yl)furan-3-sulfonamide is CCNCc1cc(S(=O)(=O)NC2CCSCC2)c(Br)o1.
What is the InChIKey of 2-bromo-5-(ethylaminomethyl)-N-(thian-4-yl)furan-3-sulfonamide?
The InChIKey is YVGCQJAJSPEUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O3S2/c1-2-14-8-10-7-11(12(13)18-10)20(16,17)15-9-3-5-19-6-4-9/h7,9,14-15H,2-6,8H2,1H3.
What are the key properties of 2-bromo-5-(ethylaminomethyl)-N-(thian-4-yl)furan-3-sulfonamide?
2-bromo-5-(ethylaminomethyl)-N-(thian-4-yl)furan-3-sulfonamide has a molecular weight of 383.33 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(ethylaminomethyl)-N-(thian-4-yl)furan-3-sulfonamide is sourced from PubChem (CID 106084419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).