4-[(3-ethynylphenyl)sulfamoyl]-5-methylfuran-2-carboxylic acid

C14H11NO5S — CID 62804129

IUPAC4-[(3-ethynylphenyl)sulfamoyl]-5-methylfuran-2-carboxylic acid
SMILESC#Cc1cccc(NS(=O)(=O)c2cc(C(=O)O)oc2C)c1
InChIInChI=1S/C14H11NO5S/c1-3-10-5-4-6-11(7-10)15-21(18,19)13-8-12(14(16)17)20-9(13)2/h1,4-8,15H,2H3,(H,16,17)
InChIKeyMYXWXSPVSLPDIR-UHFFFAOYSA-N
MW305.31 g/mol
LogP2.07
Rot. Bonds4

About 4-[(3-ethynylphenyl)sulfamoyl]-5-methylfuran-2-carboxylic acid

4-[(3-ethynylphenyl)sulfamoyl]-5-methylfuran-2-carboxylic acid (PubChem CID 62804129) has the molecular formula C14H11NO5S and a molecular weight of 305.31 g/mol. Its IUPAC name is 4-[(3-ethynylphenyl)sulfamoyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3-ethynylphenyl)sulfamoyl]-5-methylfuran-2-carboxylic acid
PubChem CID62804129
Molecular FormulaC14H11NO5S
Molecular Weight305.31 g/mol
Exact Mass305.04
IUPAC Name4-[(3-ethynylphenyl)sulfamoyl]-5-methylfuran-2-carboxylic acid
SMILESC#Cc1cccc(NS(=O)(=O)c2cc(C(=O)O)oc2C)c1
InChIInChI=1S/C14H11NO5S/c1-3-10-5-4-6-11(7-10)15-21(18,19)13-8-12(14(16)17)20-9(13)2/h1,4-8,15H,2H3,(H,16,17)
InChIKeyMYXWXSPVSLPDIR-UHFFFAOYSA-N
XLogP2.07
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-chlorophenyl)sulfamoyl]-5-methylfuran-2-carboxylic acid
CID 62805754
4-[(4-bromophenyl)sulfamoyl]-5-methylfuran-2-carboxylic acid
CID 62803058
4-[[4-(hydroxymethyl)phenyl]sulfamoyl]-5-methylfuran-2-carboxylic acid
CID 115778042
4-[(2-bromo-3-chlorophenyl)sulfamoyl]-5-methylfuran-2-carboxylic acid
CID 103477725
4-[(2-chloro-3-methylphenyl)sulfamoyl]-5-methylfuran-2-carboxylic acid
CID 71867043
4-[(2-fluorophenyl)sulfamoyl]-5-methylfuran-2-carboxylic acid
CID 62803239
N-(3-ethynylphenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 16962790
N-(3-ethynylphenyl)-2-methoxybenzenesulfonamide
CID 47141612
4-[(3-bromo-5-fluorophenyl)sulfamoyl]-5-methylfuran-2-carboxylic acid
CID 71867044
(E)-3-[3-[(3-ethynylphenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
CID 30284590
5-[(3-ethynylphenyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid
CID 60910898
4-[(1-benzylpyrazol-4-yl)sulfamoyl]-5-methylfuran-2-carboxylic acid
CID 113229970

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethynylphenyl)sulfamoyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[(3-ethynylphenyl)sulfamoyl]-5-methylfuran-2-carboxylic acid (CID 62804129) is 4-[(3-ethynylphenyl)sulfamoyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[(3-ethynylphenyl)sulfamoyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[(3-ethynylphenyl)sulfamoyl]-5-methylfuran-2-carboxylic acid is C#Cc1cccc(NS(=O)(=O)c2cc(C(=O)O)oc2C)c1.
What is the InChIKey of 4-[(3-ethynylphenyl)sulfamoyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is MYXWXSPVSLPDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO5S/c1-3-10-5-4-6-11(7-10)15-21(18,19)13-8-12(14(16)17)20-9(13)2/h1,4-8,15H,2H3,(H,16,17).
What are the key properties of 4-[(3-ethynylphenyl)sulfamoyl]-5-methylfuran-2-carboxylic acid?
4-[(3-ethynylphenyl)sulfamoyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 305.31 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethynylphenyl)sulfamoyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 62804129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).