5-[methyl-(1-methylpiperidin-1-ium-4-yl)sulfamoyl]furan-2-carboxylate

C12H18N2O5S — CID 29077373

IUPAC5-[methyl-(1-methylpiperidin-1-ium-4-yl)sulfamoyl]furan-2-carboxylate
SMILESCN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(C(=O)[O-])o1
InChIInChI=1S/C12H18N2O5S/c1-13-7-5-9(6-8-13)14(2)20(17,18)11-4-3-10(19-11)12(15)16/h3-4,9H,5-8H2,1-2H3,(H,15,16)
InChIKeyYRYYPRMGEHLLOL-UHFFFAOYSA-N
MW302.35 g/mol
LogP-2.06
Rot. Bonds4

About 5-[methyl-(1-methylpiperidin-1-ium-4-yl)sulfamoyl]furan-2-carboxylate

5-[methyl-(1-methylpiperidin-1-ium-4-yl)sulfamoyl]furan-2-carboxylate (PubChem CID 29077373) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is 5-[methyl-(1-methylpiperidin-1-ium-4-yl)sulfamoyl]furan-2-carboxylate.

Molecular Properties

Compound Name5-[methyl-(1-methylpiperidin-1-ium-4-yl)sulfamoyl]furan-2-carboxylate
PubChem CID29077373
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name5-[methyl-(1-methylpiperidin-1-ium-4-yl)sulfamoyl]furan-2-carboxylate
SMILESCN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(C(=O)[O-])o1
InChIInChI=1S/C12H18N2O5S/c1-13-7-5-9(6-8-13)14(2)20(17,18)11-4-3-10(19-11)12(15)16/h3-4,9H,5-8H2,1-2H3,(H,15,16)
InChIKeyYRYYPRMGEHLLOL-UHFFFAOYSA-N
XLogP-2.06
TPSA95.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 5-2.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[cyclohexyl(methyl)sulfamoyl]furan-2-carboxylic acid
CID 43149844
1-ethyl-3-[4-[methyl-(1-methylpiperidin-1-ium-4-yl)sulfamoyl]phenyl]urea
CID 9453496
N-cyclohexyl-N-methyl-5-sulfamoylfuran-2-carboxamide
CID 47323040
5-[cyclopropyl(2-methylpropyl)sulfamoyl]furan-2-carboxylic acid
CID 60951974
N-cyclooctyl-N-methyl-5-(methylsulfamoyl)furan-2-carboxamide
CID 71934799
5-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-N,N-dimethylfuran-2-sulfonamide
CID 120815864
1-[5-(dimethylsulfamoyl)furan-2-carbonyl]piperidine-2-carboxylic acid
CID 119175911
3-[5-(dimethylsulfamoyl)furan-2-carbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359317
N-[4-[methyl-(1-methylpiperidin-1-ium-4-yl)sulfamoyl]phenyl]-2-(2-methylphenyl)acetamide
CID 8850603
(3S)-1-[5-(dimethylsulfamoyl)furan-2-carbonyl]piperidine-3-carboxylic acid
CID 119113532
5-(dimethylsulfamoyl)-N-(3-methylcyclopentyl)furan-2-carboxamide
CID 114550104
5-[methyl-[(1-methylpiperidin-4-yl)methyl]sulfamoyl]furan-2-carboxylic acid
CID 63236452

Frequently Asked Questions

What is the IUPAC name of 5-[methyl-(1-methylpiperidin-1-ium-4-yl)sulfamoyl]furan-2-carboxylate?
The IUPAC name of 5-[methyl-(1-methylpiperidin-1-ium-4-yl)sulfamoyl]furan-2-carboxylate (CID 29077373) is 5-[methyl-(1-methylpiperidin-1-ium-4-yl)sulfamoyl]furan-2-carboxylate.
What is the SMILES notation for 5-[methyl-(1-methylpiperidin-1-ium-4-yl)sulfamoyl]furan-2-carboxylate?
The canonical SMILES for 5-[methyl-(1-methylpiperidin-1-ium-4-yl)sulfamoyl]furan-2-carboxylate is CN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(C(=O)[O-])o1.
What is the InChIKey of 5-[methyl-(1-methylpiperidin-1-ium-4-yl)sulfamoyl]furan-2-carboxylate?
The InChIKey is YRYYPRMGEHLLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-13-7-5-9(6-8-13)14(2)20(17,18)11-4-3-10(19-11)12(15)16/h3-4,9H,5-8H2,1-2H3,(H,15,16).
What are the key properties of 5-[methyl-(1-methylpiperidin-1-ium-4-yl)sulfamoyl]furan-2-carboxylate?
5-[methyl-(1-methylpiperidin-1-ium-4-yl)sulfamoyl]furan-2-carboxylate has a molecular weight of 302.35 g/mol, XLogP of -2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl-(1-methylpiperidin-1-ium-4-yl)sulfamoyl]furan-2-carboxylate is sourced from PubChem (CID 29077373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).