4-methylbenzenesulfonic acid;N'-(4-methylphenyl)-2-phenylethanimidamide

C22H24N2O3S — CID 158193362

IUPAC4-methylbenzenesulfonic acid;N'-(4-methylphenyl)-2-phenylethanimidamide
SMILESCc1ccc(/N=C(\N)Cc2ccccc2)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C15H16N2.C7H8O3S/c1-12-7-9-14(10-8-12)17-15(16)11-13-5-3-2-4-6-13;1-6-2-4-7(5-3-6)11(8,9)10/h2-10H,11H2,1H3,(H2,16,17);2-5H,1H3,(H,8,9,10)
InChIKeyGAAPGBDKOKBBLB-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.47
Rot. Bonds4

About 4-methylbenzenesulfonic acid;N'-(4-methylphenyl)-2-phenylethanimidamide

4-methylbenzenesulfonic acid;N'-(4-methylphenyl)-2-phenylethanimidamide (PubChem CID 158193362) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;N'-(4-methylphenyl)-2-phenylethanimidamide.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;N'-(4-methylphenyl)-2-phenylethanimidamide
PubChem CID158193362
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name4-methylbenzenesulfonic acid;N'-(4-methylphenyl)-2-phenylethanimidamide
SMILESCc1ccc(/N=C(\N)Cc2ccccc2)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C15H16N2.C7H8O3S/c1-12-7-9-14(10-8-12)17-15(16)11-13-5-3-2-4-6-13;1-6-2-4-7(5-3-6)11(8,9)10/h2-10H,11H2,1H3,(H2,16,17);2-5H,1H3,(H,8,9,10)
InChIKeyGAAPGBDKOKBBLB-UHFFFAOYSA-N
XLogP4.47
TPSA92.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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CID 6371597
CID 6371597
4-methylbenzenesulfonic acid;phthalic acid
CID 87829306
2-(15N)azanylacetic acid;4-methylbenzenesulfonic acid
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CID 10586033

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;N'-(4-methylphenyl)-2-phenylethanimidamide?
The IUPAC name of 4-methylbenzenesulfonic acid;N'-(4-methylphenyl)-2-phenylethanimidamide (CID 158193362) is 4-methylbenzenesulfonic acid;N'-(4-methylphenyl)-2-phenylethanimidamide.
What is the SMILES notation for 4-methylbenzenesulfonic acid;N'-(4-methylphenyl)-2-phenylethanimidamide?
The canonical SMILES for 4-methylbenzenesulfonic acid;N'-(4-methylphenyl)-2-phenylethanimidamide is Cc1ccc(/N=C(\N)Cc2ccccc2)cc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;N'-(4-methylphenyl)-2-phenylethanimidamide?
The InChIKey is GAAPGBDKOKBBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2.C7H8O3S/c1-12-7-9-14(10-8-12)17-15(16)11-13-5-3-2-4-6-13;1-6-2-4-7(5-3-6)11(8,9)10/h2-10H,11H2,1H3,(H2,16,17);2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;N'-(4-methylphenyl)-2-phenylethanimidamide?
4-methylbenzenesulfonic acid;N'-(4-methylphenyl)-2-phenylethanimidamide has a molecular weight of 396.51 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;N'-(4-methylphenyl)-2-phenylethanimidamide is sourced from PubChem (CID 158193362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).