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

C17H18ClNO4S — CID 23645766

IUPAC2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)N(Cc2ccccc2Cl)C(C)C(=O)O)cc1
InChIInChI=1S/C17H18ClNO4S/c1-12-7-9-15(10-8-12)24(22,23)19(13(2)17(20)21)11-14-5-3-4-6-16(14)18/h3-10,13H,11H2,1-2H3,(H,20,21)
InChIKeyTXKFGBYOKZBCOD-UHFFFAOYSA-N
MW367.85 g/mol
LogP3.31
Rot. Bonds6

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

2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid (PubChem CID 23645766) has the molecular formula C17H18ClNO4S and a molecular weight of 367.85 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid
PubChem CID23645766
Molecular FormulaC17H18ClNO4S
Molecular Weight367.85 g/mol
Exact Mass367.06
IUPAC Name2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)N(Cc2ccccc2Cl)C(C)C(=O)O)cc1
InChIInChI=1S/C17H18ClNO4S/c1-12-7-9-15(10-8-12)24(22,23)19(13(2)17(20)21)11-14-5-3-4-6-16(14)18/h3-10,13H,11H2,1-2H3,(H,20,21)
InChIKeyTXKFGBYOKZBCOD-UHFFFAOYSA-N
XLogP3.31
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.85
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid (CID 23645766) is 2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid is Cc1ccc(S(=O)(=O)N(Cc2ccccc2Cl)C(C)C(=O)O)cc1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid?
The InChIKey is TXKFGBYOKZBCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO4S/c1-12-7-9-15(10-8-12)24(22,23)19(13(2)17(20)21)11-14-5-3-4-6-16(14)18/h3-10,13H,11H2,1-2H3,(H,20,21).
What are the key properties of 2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid?
2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid has a molecular weight of 367.85 g/mol, XLogP of 3.31, 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-methylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 23645766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).