3-phenyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]propanoic acid

C18H21NO4S — CID 2957465

IUPAC3-phenyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)NC(CC(=O)O)c2ccccc2)cc1C
InChIInChI=1S/C18H21NO4S/c1-12-9-14(3)17(10-13(12)2)24(22,23)19-16(11-18(20)21)15-7-5-4-6-8-15/h4-10,16,19H,11H2,1-3H3,(H,20,21)
InChIKeyYIRKRCJUJNHYAP-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.11
Rot. Bonds6

About 3-phenyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]propanoic acid

3-phenyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 2957465) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is 3-phenyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-phenyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]propanoic acid
PubChem CID2957465
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name3-phenyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)NC(CC(=O)O)c2ccccc2)cc1C
InChIInChI=1S/C18H21NO4S/c1-12-9-14(3)17(10-13(12)2)24(22,23)19-16(11-18(20)21)15-7-5-4-6-8-15/h4-10,16,19H,11H2,1-3H3,(H,20,21)
InChIKeyYIRKRCJUJNHYAP-UHFFFAOYSA-N
XLogP3.11
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-phenyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]propanoic acid (CID 2957465) is 3-phenyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-phenyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-phenyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]propanoic acid is Cc1cc(C)c(S(=O)(=O)NC(CC(=O)O)c2ccccc2)cc1C.
What is the InChIKey of 3-phenyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is YIRKRCJUJNHYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-12-9-14(3)17(10-13(12)2)24(22,23)19-16(11-18(20)21)15-7-5-4-6-8-15/h4-10,16,19H,11H2,1-3H3,(H,20,21).
What are the key properties of 3-phenyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]propanoic acid?
3-phenyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 347.44 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 2957465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).