2-[[4-(2-methylphenoxy)phenyl]sulfonylamino]-3-phenylpropanoic acid

C22H21NO5S — CID 3293559

IUPAC2-[[4-(2-methylphenoxy)phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESCc1ccccc1Oc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C22H21NO5S/c1-16-7-5-6-10-21(16)28-18-11-13-19(14-12-18)29(26,27)23-20(22(24)25)15-17-8-3-2-4-9-17/h2-14,20,23H,15H2,1H3,(H,24,25)
InChIKeyKRUVZJXWRXSMFO-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.76
Rot. Bonds8

About 2-[[4-(2-methylphenoxy)phenyl]sulfonylamino]-3-phenylpropanoic acid

2-[[4-(2-methylphenoxy)phenyl]sulfonylamino]-3-phenylpropanoic acid (PubChem CID 3293559) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-[[4-(2-methylphenoxy)phenyl]sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[4-(2-methylphenoxy)phenyl]sulfonylamino]-3-phenylpropanoic acid
PubChem CID3293559
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC Name2-[[4-(2-methylphenoxy)phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESCc1ccccc1Oc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C22H21NO5S/c1-16-7-5-6-10-21(16)28-18-11-13-19(14-12-18)29(26,27)23-20(22(24)25)15-17-8-3-2-4-9-17/h2-14,20,23H,15H2,1H3,(H,24,25)
InChIKeyKRUVZJXWRXSMFO-UHFFFAOYSA-N
XLogP3.76
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylphenoxy)phenyl]sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[4-(2-methylphenoxy)phenyl]sulfonylamino]-3-phenylpropanoic acid (CID 3293559) is 2-[[4-(2-methylphenoxy)phenyl]sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[4-(2-methylphenoxy)phenyl]sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[4-(2-methylphenoxy)phenyl]sulfonylamino]-3-phenylpropanoic acid is Cc1ccccc1Oc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 2-[[4-(2-methylphenoxy)phenyl]sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is KRUVZJXWRXSMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5S/c1-16-7-5-6-10-21(16)28-18-11-13-19(14-12-18)29(26,27)23-20(22(24)25)15-17-8-3-2-4-9-17/h2-14,20,23H,15H2,1H3,(H,24,25).
What are the key properties of 2-[[4-(2-methylphenoxy)phenyl]sulfonylamino]-3-phenylpropanoic acid?
2-[[4-(2-methylphenoxy)phenyl]sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 411.48 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylphenoxy)phenyl]sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 3293559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).