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

C19H22FN3O3S — CID 174548115

IUPACN'-(3-fluorophenyl)-3,3-dimethyl-N-(N-methylsulfonylanilino)-2-oxobutanimidamide
SMILESCC(C)(C)C(=O)/C(=N\c1cccc(F)c1)NN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C19H22FN3O3S/c1-19(2,3)17(24)18(21-15-10-8-9-14(20)13-15)22-23(27(4,25)26)16-11-6-5-7-12-16/h5-13H,1-4H3,(H,21,22)
InChIKeyJWOSZPZLRMYKBC-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.44
Rot. Bonds5

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

N'-(3-fluorophenyl)-3,3-dimethyl-N-(N-methylsulfonylanilino)-2-oxobutanimidamide (PubChem CID 174548115) 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-(N-methylsulfonylanilino)-2-oxobutanimidamide.

Molecular Properties

Compound NameN'-(3-fluorophenyl)-3,3-dimethyl-N-(N-methylsulfonylanilino)-2-oxobutanimidamide
PubChem CID174548115
Molecular FormulaC19H22FN3O3S
Molecular Weight391.47 g/mol
Exact Mass391.14
IUPAC NameN'-(3-fluorophenyl)-3,3-dimethyl-N-(N-methylsulfonylanilino)-2-oxobutanimidamide
SMILESCC(C)(C)C(=O)/C(=N\c1cccc(F)c1)NN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C19H22FN3O3S/c1-19(2,3)17(24)18(21-15-10-8-9-14(20)13-15)22-23(27(4,25)26)16-11-6-5-7-12-16/h5-13H,1-4H3,(H,21,22)
InChIKeyJWOSZPZLRMYKBC-UHFFFAOYSA-N
XLogP3.44
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N'-(3-fluorophenyl)-3,3-dimethyl-N-(4-methylsulfonylanilino)-2-oxobutanimidamide
CID 68919925
N-[3-(3,3-dimethylbutan-2-ylideneamino)phenyl]-N-methylmethanesulfonamide
CID 3426667
N'-(3-fluorophenyl)-N-(2-methylanilino)-2-oxopropanimidamide
CID 11778680
ethyl-(3-fluorophenyl)imino-methyl-oxo-λ6-sulfane
CID 125450850
(Z)-3-[(3-fluorophenyl)diazenyl]-4-hydroxypent-3-en-2-one
CID 135672253
N-(3-fluorophenyl)-N-methylbenzenesulfonamide
CID 64585359
3-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]propanoic acid
CID 28764336
2-[(3-fluorophenyl)sulfonylamino]-2-methylpropanoic acid
CID 61262307
N-[(4-tert-butylphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
CID 2467181
N-(4-chloroanilino)-N'-(3-fluorophenyl)-2-oxo-2-phenylethanimidamide
CID 16718483
2-(3-fluoro-N-methylsulfonylanilino)-N-(3-fluorophenyl)propanamide
CID 53288513
ethane-1,2-diol;3-fluorobenzoic acid;methanesulfonic acid
CID 87347628

Frequently Asked Questions

What is the IUPAC name of N'-(3-fluorophenyl)-3,3-dimethyl-N-(N-methylsulfonylanilino)-2-oxobutanimidamide?
The IUPAC name of N'-(3-fluorophenyl)-3,3-dimethyl-N-(N-methylsulfonylanilino)-2-oxobutanimidamide (CID 174548115) is N'-(3-fluorophenyl)-3,3-dimethyl-N-(N-methylsulfonylanilino)-2-oxobutanimidamide.
What is the SMILES notation for N'-(3-fluorophenyl)-3,3-dimethyl-N-(N-methylsulfonylanilino)-2-oxobutanimidamide?
The canonical SMILES for N'-(3-fluorophenyl)-3,3-dimethyl-N-(N-methylsulfonylanilino)-2-oxobutanimidamide is CC(C)(C)C(=O)/C(=N\c1cccc(F)c1)NN(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of N'-(3-fluorophenyl)-3,3-dimethyl-N-(N-methylsulfonylanilino)-2-oxobutanimidamide?
The InChIKey is JWOSZPZLRMYKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O3S/c1-19(2,3)17(24)18(21-15-10-8-9-14(20)13-15)22-23(27(4,25)26)16-11-6-5-7-12-16/h5-13H,1-4H3,(H,21,22).
What are the key properties of N'-(3-fluorophenyl)-3,3-dimethyl-N-(N-methylsulfonylanilino)-2-oxobutanimidamide?
N'-(3-fluorophenyl)-3,3-dimethyl-N-(N-methylsulfonylanilino)-2-oxobutanimidamide has a molecular weight of 391.47 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-fluorophenyl)-3,3-dimethyl-N-(N-methylsulfonylanilino)-2-oxobutanimidamide is sourced from PubChem (CID 174548115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).