2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetic acid

C17H19NO4S — CID 888603

IUPAC2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetic acid
SMILESCc1ccc(S(=O)(=O)N(CC(=O)O)Cc2cccc(C)c2)cc1
InChIInChI=1S/C17H19NO4S/c1-13-6-8-16(9-7-13)23(21,22)18(12-17(19)20)11-15-5-3-4-14(2)10-15/h3-10H,11-12H2,1-2H3,(H,19,20)
InChIKeyZEUZNEMSEREDCW-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.58
Rot. Bonds6

About 2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetic acid

2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetic acid (PubChem CID 888603) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetic acid
PubChem CID888603
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetic acid
SMILESCc1ccc(S(=O)(=O)N(CC(=O)O)Cc2cccc(C)c2)cc1
InChIInChI=1S/C17H19NO4S/c1-13-6-8-16(9-7-13)23(21,22)18(12-17(19)20)11-15-5-3-4-14(2)10-15/h3-10H,11-12H2,1-2H3,(H,19,20)
InChIKeyZEUZNEMSEREDCW-UHFFFAOYSA-N
XLogP2.58
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetic acid (CID 888603) is 2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetic acid is Cc1ccc(S(=O)(=O)N(CC(=O)O)Cc2cccc(C)c2)cc1.
What is the InChIKey of 2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetic acid?
The InChIKey is ZEUZNEMSEREDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-13-6-8-16(9-7-13)23(21,22)18(12-17(19)20)11-15-5-3-4-14(2)10-15/h3-10H,11-12H2,1-2H3,(H,19,20).
What are the key properties of 2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetic acid?
2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetic acid has a molecular weight of 333.41 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 888603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).