2-[[4-[3-(4-methylanilino)-3-oxo-2-phenylpropyl]benzoyl]amino]ethanesulfonic acid

C25H26N2O5S — CID 91225985

IUPAC2-[[4-[3-(4-methylanilino)-3-oxo-2-phenylpropyl]benzoyl]amino]ethanesulfonic acid
SMILESCc1ccc(NC(=O)C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)c2ccccc2)cc1
InChIInChI=1S/C25H26N2O5S/c1-18-7-13-22(14-8-18)27-25(29)23(20-5-3-2-4-6-20)17-19-9-11-21(12-10-19)24(28)26-15-16-33(30,31)32/h2-14,23H,15-17H2,1H3,(H,26,28)(H,27,29)(H,30,31,32)
InChIKeyBYTHUMHTWOYXHW-UHFFFAOYSA-N
MW466.56 g/mol
LogP3.58
Rot. Bonds9

About 2-[[4-[3-(4-methylanilino)-3-oxo-2-phenylpropyl]benzoyl]amino]ethanesulfonic acid

2-[[4-[3-(4-methylanilino)-3-oxo-2-phenylpropyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 91225985) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is 2-[[4-[3-(4-methylanilino)-3-oxo-2-phenylpropyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-[3-(4-methylanilino)-3-oxo-2-phenylpropyl]benzoyl]amino]ethanesulfonic acid
PubChem CID91225985
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Name2-[[4-[3-(4-methylanilino)-3-oxo-2-phenylpropyl]benzoyl]amino]ethanesulfonic acid
SMILESCc1ccc(NC(=O)C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)c2ccccc2)cc1
InChIInChI=1S/C25H26N2O5S/c1-18-7-13-22(14-8-18)27-25(29)23(20-5-3-2-4-6-20)17-19-9-11-21(12-10-19)24(28)26-15-16-33(30,31)32/h2-14,23H,15-17H2,1H3,(H,26,28)(H,27,29)(H,30,31,32)
InChIKeyBYTHUMHTWOYXHW-UHFFFAOYSA-N
XLogP3.58
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(4-methylanilino)-3-oxo-2-phenylpropyl]benzoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[4-[3-(4-methylanilino)-3-oxo-2-phenylpropyl]benzoyl]amino]ethanesulfonic acid (CID 91225985) is 2-[[4-[3-(4-methylanilino)-3-oxo-2-phenylpropyl]benzoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[4-[3-(4-methylanilino)-3-oxo-2-phenylpropyl]benzoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[4-[3-(4-methylanilino)-3-oxo-2-phenylpropyl]benzoyl]amino]ethanesulfonic acid is Cc1ccc(NC(=O)C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)c2ccccc2)cc1.
What is the InChIKey of 2-[[4-[3-(4-methylanilino)-3-oxo-2-phenylpropyl]benzoyl]amino]ethanesulfonic acid?
The InChIKey is BYTHUMHTWOYXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-18-7-13-22(14-8-18)27-25(29)23(20-5-3-2-4-6-20)17-19-9-11-21(12-10-19)24(28)26-15-16-33(30,31)32/h2-14,23H,15-17H2,1H3,(H,26,28)(H,27,29)(H,30,31,32).
What are the key properties of 2-[[4-[3-(4-methylanilino)-3-oxo-2-phenylpropyl]benzoyl]amino]ethanesulfonic acid?
2-[[4-[3-(4-methylanilino)-3-oxo-2-phenylpropyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 466.56 g/mol, XLogP of 3.58, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(4-methylanilino)-3-oxo-2-phenylpropyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 91225985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).