1-(4-methylphenyl)sulfonyl-3-(3-oxo-1H-2-benzofuran-5-yl)urea

C16H14N2O5S — CID 2811031

IUPAC1-(4-methylphenyl)sulfonyl-3-(3-oxo-1H-2-benzofuran-5-yl)urea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccc3c(c2)C(=O)OC3)cc1
InChIInChI=1S/C16H14N2O5S/c1-10-2-6-13(7-3-10)24(21,22)18-16(20)17-12-5-4-11-9-23-15(19)14(11)8-12/h2-8H,9H2,1H3,(H2,17,18,20)
InChIKeyZBTZPGZHMHBJSN-UHFFFAOYSA-N
MW346.36 g/mol
LogP2.18
Rot. Bonds3

About 1-(4-methylphenyl)sulfonyl-3-(3-oxo-1H-2-benzofuran-5-yl)urea

1-(4-methylphenyl)sulfonyl-3-(3-oxo-1H-2-benzofuran-5-yl)urea (PubChem CID 2811031) has the molecular formula C16H14N2O5S and a molecular weight of 346.36 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-(3-oxo-1H-2-benzofuran-5-yl)urea.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3-(3-oxo-1H-2-benzofuran-5-yl)urea
PubChem CID2811031
Molecular FormulaC16H14N2O5S
Molecular Weight346.36 g/mol
Exact Mass346.06
IUPAC Name1-(4-methylphenyl)sulfonyl-3-(3-oxo-1H-2-benzofuran-5-yl)urea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccc3c(c2)C(=O)OC3)cc1
InChIInChI=1S/C16H14N2O5S/c1-10-2-6-13(7-3-10)24(21,22)18-16(20)17-12-5-4-11-9-23-15(19)14(11)8-12/h2-8H,9H2,1H3,(H2,17,18,20)
InChIKeyZBTZPGZHMHBJSN-UHFFFAOYSA-N
XLogP2.18
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(4-methylphenyl)sulfonyl-3-(3-oxo-1H-2-benzofuran-5-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3-(3-oxo-1H-2-benzofuran-5-yl)urea?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-(3-oxo-1H-2-benzofuran-5-yl)urea (CID 2811031) is 1-(4-methylphenyl)sulfonyl-3-(3-oxo-1H-2-benzofuran-5-yl)urea.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-(3-oxo-1H-2-benzofuran-5-yl)urea?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-(3-oxo-1H-2-benzofuran-5-yl)urea is Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc3c(c2)C(=O)OC3)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-(3-oxo-1H-2-benzofuran-5-yl)urea?
The InChIKey is ZBTZPGZHMHBJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5S/c1-10-2-6-13(7-3-10)24(21,22)18-16(20)17-12-5-4-11-9-23-15(19)14(11)8-12/h2-8H,9H2,1H3,(H2,17,18,20).
What are the key properties of 1-(4-methylphenyl)sulfonyl-3-(3-oxo-1H-2-benzofuran-5-yl)urea?
1-(4-methylphenyl)sulfonyl-3-(3-oxo-1H-2-benzofuran-5-yl)urea has a molecular weight of 346.36 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3-(3-oxo-1H-2-benzofuran-5-yl)urea is sourced from PubChem (CID 2811031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).