N'-(3-fluorophenyl)-3,3-dimethyl-N-(4-methylsulfonylanilino)-2-oxobutanimidamide

C19H22FN3O3S — CID 68919925

IUPACN'-(3-fluorophenyl)-3,3-dimethyl-N-(4-methylsulfonylanilino)-2-oxobutanimidamide
SMILESCC(C)(C)C(=O)/C(=N\c1cccc(F)c1)NNc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H22FN3O3S/c1-19(2,3)17(24)18(21-15-7-5-6-13(20)12-15)23-22-14-8-10-16(11-9-14)27(4,25)26/h5-12,22H,1-4H3,(H,21,23)
InChIKeyCCKOYGTYWVIHKZ-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.49
Rot. Bonds5

About N'-(3-fluorophenyl)-3,3-dimethyl-N-(4-methylsulfonylanilino)-2-oxobutanimidamide

N'-(3-fluorophenyl)-3,3-dimethyl-N-(4-methylsulfonylanilino)-2-oxobutanimidamide (PubChem CID 68919925) has the molecular formula C19H22FN3O3S and a molecular weight of 391.47 g/mol. Its IUPAC name is N'-(3-fluorophenyl)-3,3-dimethyl-N-(4-methylsulfonylanilino)-2-oxobutanimidamide.

Molecular Properties

Compound NameN'-(3-fluorophenyl)-3,3-dimethyl-N-(4-methylsulfonylanilino)-2-oxobutanimidamide
PubChem CID68919925
Molecular FormulaC19H22FN3O3S
Molecular Weight391.47 g/mol
Exact Mass391.14
IUPAC NameN'-(3-fluorophenyl)-3,3-dimethyl-N-(4-methylsulfonylanilino)-2-oxobutanimidamide
SMILESCC(C)(C)C(=O)/C(=N\c1cccc(F)c1)NNc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H22FN3O3S/c1-19(2,3)17(24)18(21-15-7-5-6-13(20)12-15)23-22-14-8-10-16(11-9-14)27(4,25)26/h5-12,22H,1-4H3,(H,21,23)
InChIKeyCCKOYGTYWVIHKZ-UHFFFAOYSA-N
XLogP3.49
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.49
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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Related Compounds

3,3-dimethyl-N-(4-methylsulfonylanilino)-2-oxo-N'-(4-propan-2-ylphenyl)butanimidamide
CID 68915669
N'-(3-fluorophenyl)-3,3-dimethyl-N-(N-methylsulfonylanilino)-2-oxobutanimidamide
CID 174548115
N'-(4-chlorophenyl)-N-(4-fluoroanilino)-3,3-dimethyl-2-oxobutanimidamide
CID 57455416
N-(4-chloroanilino)-N'-(3-fluorophenyl)-2-oxo-2-phenylethanimidamide
CID 16718483
2-(3-fluoroanilino)-1-(4-methylsulfonylphenyl)ethanone
CID 102007903
N'-(3-fluorophenyl)-N-(2-methylanilino)-2-oxopropanimidamide
CID 11778680
N-(3-fluorophenyl)-2-(4-methylsulfonylphenyl)acetamide
CID 110771361
N-(3-fluorophenyl)-2-methyl-5-methylsulfonylbenzamide
CID 9412429
N'-(4-chloro-2-fluorophenyl)-N-(3-methoxyanilino)-3,3-dimethyl-2-oxobutanimidamide
CID 156578313
ethyl-(3-fluorophenyl)imino-methyl-oxo-λ6-sulfane
CID 125450850
4-methylsulfonyl-N'-phenylbenzohydrazide
CID 15453816
2-(4-fluoroanilino)-1-(4-methylsulfonylphenyl)ethanone
CID 102007898

Frequently Asked Questions

What is the IUPAC name of N'-(3-fluorophenyl)-3,3-dimethyl-N-(4-methylsulfonylanilino)-2-oxobutanimidamide?
The IUPAC name of N'-(3-fluorophenyl)-3,3-dimethyl-N-(4-methylsulfonylanilino)-2-oxobutanimidamide (CID 68919925) is N'-(3-fluorophenyl)-3,3-dimethyl-N-(4-methylsulfonylanilino)-2-oxobutanimidamide.
What is the SMILES notation for N'-(3-fluorophenyl)-3,3-dimethyl-N-(4-methylsulfonylanilino)-2-oxobutanimidamide?
The canonical SMILES for N'-(3-fluorophenyl)-3,3-dimethyl-N-(4-methylsulfonylanilino)-2-oxobutanimidamide is CC(C)(C)C(=O)/C(=N\c1cccc(F)c1)NNc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N'-(3-fluorophenyl)-3,3-dimethyl-N-(4-methylsulfonylanilino)-2-oxobutanimidamide?
The InChIKey is CCKOYGTYWVIHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O3S/c1-19(2,3)17(24)18(21-15-7-5-6-13(20)12-15)23-22-14-8-10-16(11-9-14)27(4,25)26/h5-12,22H,1-4H3,(H,21,23).
What are the key properties of N'-(3-fluorophenyl)-3,3-dimethyl-N-(4-methylsulfonylanilino)-2-oxobutanimidamide?
N'-(3-fluorophenyl)-3,3-dimethyl-N-(4-methylsulfonylanilino)-2-oxobutanimidamide has a molecular weight of 391.47 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-fluorophenyl)-3,3-dimethyl-N-(4-methylsulfonylanilino)-2-oxobutanimidamide is sourced from PubChem (CID 68919925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).