2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]-3-phenylpropanoic acid

C23H22N2O4S — CID 2873453

IUPAC2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]-3-phenylpropanoic acid
SMILESCc1ccc(S(=O)(=O)N/C(=N/C(Cc2ccccc2)C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C23H22N2O4S/c1-17-12-14-20(15-13-17)30(28,29)25-22(19-10-6-3-7-11-19)24-21(23(26)27)16-18-8-4-2-5-9-18/h2-15,21H,16H2,1H3,(H,24,25)(H,26,27)
InChIKeyGRHKDKJXYRLNRO-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.42
Rot. Bonds7

About 2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]-3-phenylpropanoic acid

2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]-3-phenylpropanoic acid (PubChem CID 2873453) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]-3-phenylpropanoic acid
PubChem CID2873453
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]-3-phenylpropanoic acid
SMILESCc1ccc(S(=O)(=O)N/C(=N/C(Cc2ccccc2)C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C23H22N2O4S/c1-17-12-14-20(15-13-17)30(28,29)25-22(19-10-6-3-7-11-19)24-21(23(26)27)16-18-8-4-2-5-9-18/h2-15,21H,16H2,1H3,(H,24,25)(H,26,27)
InChIKeyGRHKDKJXYRLNRO-UHFFFAOYSA-N
XLogP3.42
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]-3-phenylpropanoic acid (CID 2873453) is 2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]-3-phenylpropanoic acid is Cc1ccc(S(=O)(=O)N/C(=N/C(Cc2ccccc2)C(=O)O)c2ccccc2)cc1.
What is the InChIKey of 2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]-3-phenylpropanoic acid?
The InChIKey is GRHKDKJXYRLNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-17-12-14-20(15-13-17)30(28,29)25-22(19-10-6-3-7-11-19)24-21(23(26)27)16-18-8-4-2-5-9-18/h2-15,21H,16H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]-3-phenylpropanoic acid?
2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]-3-phenylpropanoic acid has a molecular weight of 422.51 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 2873453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).