[5-[(dimethylamino)methyl]furan-2-yl]methyl 2-aminoethanesulfonate

C10H18N2O4S — CID 154400451

IUPAC[5-[(dimethylamino)methyl]furan-2-yl]methyl 2-aminoethanesulfonate
SMILESCN(C)Cc1ccc(COS(=O)(=O)CCN)o1
InChIInChI=1S/C10H18N2O4S/c1-12(2)7-9-3-4-10(16-9)8-15-17(13,14)6-5-11/h3-4H,5-8,11H2,1-2H3
InChIKeyPZKMJKFIHSTMCH-UHFFFAOYSA-N
MW262.33 g/mol
LogP0.15
Rot. Bonds7

About [5-[(dimethylamino)methyl]furan-2-yl]methyl 2-aminoethanesulfonate

[5-[(dimethylamino)methyl]furan-2-yl]methyl 2-aminoethanesulfonate (PubChem CID 154400451) has the molecular formula C10H18N2O4S and a molecular weight of 262.33 g/mol. Its IUPAC name is [5-[(dimethylamino)methyl]furan-2-yl]methyl 2-aminoethanesulfonate.

Molecular Properties

Compound Name[5-[(dimethylamino)methyl]furan-2-yl]methyl 2-aminoethanesulfonate
PubChem CID154400451
Molecular FormulaC10H18N2O4S
Molecular Weight262.33 g/mol
Exact Mass262.10
IUPAC Name[5-[(dimethylamino)methyl]furan-2-yl]methyl 2-aminoethanesulfonate
SMILESCN(C)Cc1ccc(COS(=O)(=O)CCN)o1
InChIInChI=1S/C10H18N2O4S/c1-12(2)7-9-3-4-10(16-9)8-15-17(13,14)6-5-11/h3-4H,5-8,11H2,1-2H3
InChIKeyPZKMJKFIHSTMCH-UHFFFAOYSA-N
XLogP0.15
TPSA85.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[5-[(dimethylamino)methyl]furan-2-yl]methyl 3-oxobutanoate
CID 14839076
N-(2-aminoethyl)-5-[(dimethylamino)methyl]furan-2-carboxamide
CID 10104585
N-[[5-(aminomethyl)furan-2-yl]methyl]-N-methyl-2-methylsulfonylethanamine
CID 79858213
1-[5-(chloromethyl)furan-2-yl]-N,N-dimethylmethanamine;hypochlorous acid
CID 160653099
2-[[5-(aminomethyl)furan-2-yl]methoxy]-N,N-dimethylethanamine
CID 62459822
N-methyl-N-[(5-methylfuran-2-yl)methyl]methanesulfonamide
CID 52524091
azane;1-[5-(ethylsulfanylmethyl)furan-2-yl]-N,N-dimethylmethanamine
CID 21285273
2-bromo-5-[[methyl(sulfamoyl)amino]methyl]furan
CID 112684674
1-[5-(4-chlorophenyl)furan-2-yl]-N,N-dimethylmethanamine;hydrochloride
CID 131862742
2-[[2-(dimethylamino)ethyl-sulfamoylamino]methyl]-5-methylfuran
CID 112686122
2-amino-N-[(5-methylfuran-2-yl)methyl]-N-propan-2-ylacetamide
CID 60947083
2-(2-aminoethoxy)-N-[2-(dimethylamino)ethyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 79474044

Frequently Asked Questions

What is the IUPAC name of [5-[(dimethylamino)methyl]furan-2-yl]methyl 2-aminoethanesulfonate?
The IUPAC name of [5-[(dimethylamino)methyl]furan-2-yl]methyl 2-aminoethanesulfonate (CID 154400451) is [5-[(dimethylamino)methyl]furan-2-yl]methyl 2-aminoethanesulfonate.
What is the SMILES notation for [5-[(dimethylamino)methyl]furan-2-yl]methyl 2-aminoethanesulfonate?
The canonical SMILES for [5-[(dimethylamino)methyl]furan-2-yl]methyl 2-aminoethanesulfonate is CN(C)Cc1ccc(COS(=O)(=O)CCN)o1.
What is the InChIKey of [5-[(dimethylamino)methyl]furan-2-yl]methyl 2-aminoethanesulfonate?
The InChIKey is PZKMJKFIHSTMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O4S/c1-12(2)7-9-3-4-10(16-9)8-15-17(13,14)6-5-11/h3-4H,5-8,11H2,1-2H3.
What are the key properties of [5-[(dimethylamino)methyl]furan-2-yl]methyl 2-aminoethanesulfonate?
[5-[(dimethylamino)methyl]furan-2-yl]methyl 2-aminoethanesulfonate has a molecular weight of 262.33 g/mol, XLogP of 0.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(dimethylamino)methyl]furan-2-yl]methyl 2-aminoethanesulfonate is sourced from PubChem (CID 154400451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).