3,3-dimethyl-N-(4-methylsulfonylanilino)-2-oxo-N'-(4-propan-2-ylphenyl)butanimidamide

C22H29N3O3S — CID 68915669

IUPAC3,3-dimethyl-N-(4-methylsulfonylanilino)-2-oxo-N'-(4-propan-2-ylphenyl)butanimidamide
SMILESCC(C)c1ccc(/N=C(/NNc2ccc(S(C)(=O)=O)cc2)C(=O)C(C)(C)C)cc1
InChIInChI=1S/C22H29N3O3S/c1-15(2)16-7-9-17(10-8-16)23-21(20(26)22(3,4)5)25-24-18-11-13-19(14-12-18)29(6,27)28/h7-15,24H,1-6H3,(H,23,25)
InChIKeyOFPIJUJHGOUBFI-UHFFFAOYSA-N
MW415.56 g/mol
LogP4.48
Rot. Bonds6

About 3,3-dimethyl-N-(4-methylsulfonylanilino)-2-oxo-N'-(4-propan-2-ylphenyl)butanimidamide

3,3-dimethyl-N-(4-methylsulfonylanilino)-2-oxo-N'-(4-propan-2-ylphenyl)butanimidamide (PubChem CID 68915669) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 3,3-dimethyl-N-(4-methylsulfonylanilino)-2-oxo-N'-(4-propan-2-ylphenyl)butanimidamide.

Molecular Properties

Compound Name3,3-dimethyl-N-(4-methylsulfonylanilino)-2-oxo-N'-(4-propan-2-ylphenyl)butanimidamide
PubChem CID68915669
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name3,3-dimethyl-N-(4-methylsulfonylanilino)-2-oxo-N'-(4-propan-2-ylphenyl)butanimidamide
SMILESCC(C)c1ccc(/N=C(/NNc2ccc(S(C)(=O)=O)cc2)C(=O)C(C)(C)C)cc1
InChIInChI=1S/C22H29N3O3S/c1-15(2)16-7-9-17(10-8-16)23-21(20(26)22(3,4)5)25-24-18-11-13-19(14-12-18)29(6,27)28/h7-15,24H,1-6H3,(H,23,25)
InChIKeyOFPIJUJHGOUBFI-UHFFFAOYSA-N
XLogP4.48
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-(4-methylsulfonylanilino)-2-oxo-N'-(4-propan-2-ylphenyl)butanimidamide?
The IUPAC name of 3,3-dimethyl-N-(4-methylsulfonylanilino)-2-oxo-N'-(4-propan-2-ylphenyl)butanimidamide (CID 68915669) is 3,3-dimethyl-N-(4-methylsulfonylanilino)-2-oxo-N'-(4-propan-2-ylphenyl)butanimidamide.
What is the SMILES notation for 3,3-dimethyl-N-(4-methylsulfonylanilino)-2-oxo-N'-(4-propan-2-ylphenyl)butanimidamide?
The canonical SMILES for 3,3-dimethyl-N-(4-methylsulfonylanilino)-2-oxo-N'-(4-propan-2-ylphenyl)butanimidamide is CC(C)c1ccc(/N=C(/NNc2ccc(S(C)(=O)=O)cc2)C(=O)C(C)(C)C)cc1.
What is the InChIKey of 3,3-dimethyl-N-(4-methylsulfonylanilino)-2-oxo-N'-(4-propan-2-ylphenyl)butanimidamide?
The InChIKey is OFPIJUJHGOUBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-15(2)16-7-9-17(10-8-16)23-21(20(26)22(3,4)5)25-24-18-11-13-19(14-12-18)29(6,27)28/h7-15,24H,1-6H3,(H,23,25).
What are the key properties of 3,3-dimethyl-N-(4-methylsulfonylanilino)-2-oxo-N'-(4-propan-2-ylphenyl)butanimidamide?
3,3-dimethyl-N-(4-methylsulfonylanilino)-2-oxo-N'-(4-propan-2-ylphenyl)butanimidamide has a molecular weight of 415.56 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-(4-methylsulfonylanilino)-2-oxo-N'-(4-propan-2-ylphenyl)butanimidamide is sourced from PubChem (CID 68915669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).