3-[(2,4-dimethylphenyl)sulfonylamino]-3-phenylpropanoic acid

C17H19NO4S — CID 3238219

IUPAC3-[(2,4-dimethylphenyl)sulfonylamino]-3-phenylpropanoic acid
SMILESCc1ccc(S(=O)(=O)NC(CC(=O)O)c2ccccc2)c(C)c1
InChIInChI=1S/C17H19NO4S/c1-12-8-9-16(13(2)10-12)23(21,22)18-15(11-17(19)20)14-6-4-3-5-7-14/h3-10,15,18H,11H2,1-2H3,(H,19,20)
InChIKeyMCPGDJAYKWIXBN-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.80
Rot. Bonds6

About 3-[(2,4-dimethylphenyl)sulfonylamino]-3-phenylpropanoic acid

3-[(2,4-dimethylphenyl)sulfonylamino]-3-phenylpropanoic acid (PubChem CID 3238219) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 3-[(2,4-dimethylphenyl)sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(2,4-dimethylphenyl)sulfonylamino]-3-phenylpropanoic acid
PubChem CID3238219
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name3-[(2,4-dimethylphenyl)sulfonylamino]-3-phenylpropanoic acid
SMILESCc1ccc(S(=O)(=O)NC(CC(=O)O)c2ccccc2)c(C)c1
InChIInChI=1S/C17H19NO4S/c1-12-8-9-16(13(2)10-12)23(21,22)18-15(11-17(19)20)14-6-4-3-5-7-14/h3-10,15,18H,11H2,1-2H3,(H,19,20)
InChIKeyMCPGDJAYKWIXBN-UHFFFAOYSA-N
XLogP2.80
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethylphenyl)sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of 3-[(2,4-dimethylphenyl)sulfonylamino]-3-phenylpropanoic acid (CID 3238219) is 3-[(2,4-dimethylphenyl)sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[(2,4-dimethylphenyl)sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[(2,4-dimethylphenyl)sulfonylamino]-3-phenylpropanoic acid is Cc1ccc(S(=O)(=O)NC(CC(=O)O)c2ccccc2)c(C)c1.
What is the InChIKey of 3-[(2,4-dimethylphenyl)sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is MCPGDJAYKWIXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-12-8-9-16(13(2)10-12)23(21,22)18-15(11-17(19)20)14-6-4-3-5-7-14/h3-10,15,18H,11H2,1-2H3,(H,19,20).
What are the key properties of 3-[(2,4-dimethylphenyl)sulfonylamino]-3-phenylpropanoic acid?
3-[(2,4-dimethylphenyl)sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 333.41 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethylphenyl)sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 3238219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).