[2-amino-5-(4-chlorophenyl)-4-oxofuran-3-yl] 2-methylpropane-1-sulfonate

C14H16ClNO5S — CID 90087312

IUPAC[2-amino-5-(4-chlorophenyl)-4-oxofuran-3-yl] 2-methylpropane-1-sulfonate
SMILESCC(C)CS(=O)(=O)OC1=C(N)OC(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C14H16ClNO5S/c1-8(2)7-22(18,19)21-13-11(17)12(20-14(13)16)9-3-5-10(15)6-4-9/h3-6,8,12H,7,16H2,1-2H3
InChIKeyAIMVCVQVRLGLRH-UHFFFAOYSA-N
MW345.80 g/mol
LogP2.11
Rot. Bonds5

About [2-amino-5-(4-chlorophenyl)-4-oxofuran-3-yl] 2-methylpropane-1-sulfonate

[2-amino-5-(4-chlorophenyl)-4-oxofuran-3-yl] 2-methylpropane-1-sulfonate (PubChem CID 90087312) has the molecular formula C14H16ClNO5S and a molecular weight of 345.80 g/mol. Its IUPAC name is [2-amino-5-(4-chlorophenyl)-4-oxofuran-3-yl] 2-methylpropane-1-sulfonate.

Molecular Properties

Compound Name[2-amino-5-(4-chlorophenyl)-4-oxofuran-3-yl] 2-methylpropane-1-sulfonate
PubChem CID90087312
Molecular FormulaC14H16ClNO5S
Molecular Weight345.80 g/mol
Exact Mass345.04
IUPAC Name[2-amino-5-(4-chlorophenyl)-4-oxofuran-3-yl] 2-methylpropane-1-sulfonate
SMILESCC(C)CS(=O)(=O)OC1=C(N)OC(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C14H16ClNO5S/c1-8(2)7-22(18,19)21-13-11(17)12(20-14(13)16)9-3-5-10(15)6-4-9/h3-6,8,12H,7,16H2,1-2H3
InChIKeyAIMVCVQVRLGLRH-UHFFFAOYSA-N
XLogP2.11
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.80
LogP ≤ 52.11
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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Frequently Asked Questions

What is the IUPAC name of [2-amino-5-(4-chlorophenyl)-4-oxofuran-3-yl] 2-methylpropane-1-sulfonate?
The IUPAC name of [2-amino-5-(4-chlorophenyl)-4-oxofuran-3-yl] 2-methylpropane-1-sulfonate (CID 90087312) is [2-amino-5-(4-chlorophenyl)-4-oxofuran-3-yl] 2-methylpropane-1-sulfonate.
What is the SMILES notation for [2-amino-5-(4-chlorophenyl)-4-oxofuran-3-yl] 2-methylpropane-1-sulfonate?
The canonical SMILES for [2-amino-5-(4-chlorophenyl)-4-oxofuran-3-yl] 2-methylpropane-1-sulfonate is CC(C)CS(=O)(=O)OC1=C(N)OC(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of [2-amino-5-(4-chlorophenyl)-4-oxofuran-3-yl] 2-methylpropane-1-sulfonate?
The InChIKey is AIMVCVQVRLGLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO5S/c1-8(2)7-22(18,19)21-13-11(17)12(20-14(13)16)9-3-5-10(15)6-4-9/h3-6,8,12H,7,16H2,1-2H3.
What are the key properties of [2-amino-5-(4-chlorophenyl)-4-oxofuran-3-yl] 2-methylpropane-1-sulfonate?
[2-amino-5-(4-chlorophenyl)-4-oxofuran-3-yl] 2-methylpropane-1-sulfonate has a molecular weight of 345.80 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-(4-chlorophenyl)-4-oxofuran-3-yl] 2-methylpropane-1-sulfonate is sourced from PubChem (CID 90087312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).