2-[(2-chlorophenyl)methyl-(4-iodophenyl)sulfonylamino]propanoic acid

C16H15ClINO4S — CID 23645765

IUPAC2-[(2-chlorophenyl)methyl-(4-iodophenyl)sulfonylamino]propanoic acid
SMILESCC(C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)c1ccc(I)cc1
InChIInChI=1S/C16H15ClINO4S/c1-11(16(20)21)19(10-12-4-2-3-5-15(12)17)24(22,23)14-8-6-13(18)7-9-14/h2-9,11H,10H2,1H3,(H,20,21)
InChIKeyJTQFCUSAWXXQJN-UHFFFAOYSA-N
MW479.72 g/mol
LogP3.61
Rot. Bonds6

About 2-[(2-chlorophenyl)methyl-(4-iodophenyl)sulfonylamino]propanoic acid

2-[(2-chlorophenyl)methyl-(4-iodophenyl)sulfonylamino]propanoic acid (PubChem CID 23645765) has the molecular formula C16H15ClINO4S and a molecular weight of 479.72 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-(4-iodophenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-(4-iodophenyl)sulfonylamino]propanoic acid
PubChem CID23645765
Molecular FormulaC16H15ClINO4S
Molecular Weight479.72 g/mol
Exact Mass478.95
IUPAC Name2-[(2-chlorophenyl)methyl-(4-iodophenyl)sulfonylamino]propanoic acid
SMILESCC(C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)c1ccc(I)cc1
InChIInChI=1S/C16H15ClINO4S/c1-11(16(20)21)19(10-12-4-2-3-5-15(12)17)24(22,23)14-8-6-13(18)7-9-14/h2-9,11H,10H2,1H3,(H,20,21)
InChIKeyJTQFCUSAWXXQJN-UHFFFAOYSA-N
XLogP3.61
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.72
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-(4-iodophenyl)sulfonylamino]propanoic acid?
The IUPAC name of 2-[(2-chlorophenyl)methyl-(4-iodophenyl)sulfonylamino]propanoic acid (CID 23645765) is 2-[(2-chlorophenyl)methyl-(4-iodophenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-(4-iodophenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-(4-iodophenyl)sulfonylamino]propanoic acid is CC(C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)c1ccc(I)cc1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-(4-iodophenyl)sulfonylamino]propanoic acid?
The InChIKey is JTQFCUSAWXXQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClINO4S/c1-11(16(20)21)19(10-12-4-2-3-5-15(12)17)24(22,23)14-8-6-13(18)7-9-14/h2-9,11H,10H2,1H3,(H,20,21).
What are the key properties of 2-[(2-chlorophenyl)methyl-(4-iodophenyl)sulfonylamino]propanoic acid?
2-[(2-chlorophenyl)methyl-(4-iodophenyl)sulfonylamino]propanoic acid has a molecular weight of 479.72 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-(4-iodophenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 23645765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).