(E)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enoic acid

C10H13NO5S — CID 44754698

IUPAC(E)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enoic acid
SMILESCN(Cc1ccc(/C=C/C(=O)O)o1)S(C)(=O)=O
InChIInChI=1S/C10H13NO5S/c1-11(17(2,14)15)7-9-4-3-8(16-9)5-6-10(12)13/h3-6H,7H2,1-2H3,(H,12,13)/b6-5+
InChIKeyTVANAWZCMITGLA-AATRIKPKSA-N
MW259.28 g/mol
LogP0.77
Rot. Bonds5

About (E)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enoic acid

(E)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enoic acid (PubChem CID 44754698) has the molecular formula C10H13NO5S and a molecular weight of 259.28 g/mol. Its IUPAC name is (E)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enoic acid
PubChem CID44754698
Molecular FormulaC10H13NO5S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC Name(E)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enoic acid
SMILESCN(Cc1ccc(/C=C/C(=O)O)o1)S(C)(=O)=O
InChIInChI=1S/C10H13NO5S/c1-11(17(2,14)15)7-9-4-3-8(16-9)5-6-10(12)13/h3-6H,7H2,1-2H3,(H,12,13)/b6-5+
InChIKeyTVANAWZCMITGLA-AATRIKPKSA-N
XLogP0.77
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-cycloheptyl-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide
CID 92671299
(E)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 92671335
(E)-N-(2,5-dichlorophenyl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide
CID 92671353
(E)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]-N-[1-(2,4,5-trimethylphenyl)ethyl]prop-2-enamide
CID 43906879
(E)-N-(1,3-benzodioxol-5-yl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide
CID 92671378
[(E)-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]methylideneamino]urea
CID 133225233
(E)-N-(5-chloro-2-methoxyphenyl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide
CID 92671381
(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide
CID 92671416
3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid
CID 54971818
N-methyl-N-[(5-methylfuran-2-yl)methyl]methanesulfonamide
CID 52524091
[(Z)-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]methylideneamino]thiourea
CID 99972923
2-[methyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]sulfamoyl]propanoic acid
CID 61455218

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enoic acid (CID 44754698) is (E)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enoic acid is CN(Cc1ccc(/C=C/C(=O)O)o1)S(C)(=O)=O.
What is the InChIKey of (E)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enoic acid?
The InChIKey is TVANAWZCMITGLA-AATRIKPKSA-N. The full InChI is InChI=1S/C10H13NO5S/c1-11(17(2,14)15)7-9-4-3-8(16-9)5-6-10(12)13/h3-6H,7H2,1-2H3,(H,12,13)/b6-5+.
What are the key properties of (E)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enoic acid?
(E)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enoic acid has a molecular weight of 259.28 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enoic acid is sourced from PubChem (CID 44754698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).