N-[(2-fluorophenyl)methyl]-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide

C17H17FN2O3S — CID 51174811

IUPACN-[(2-fluorophenyl)methyl]-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)N(C)Cc1ccccc1F
InChIInChI=1S/C17H17FN2O3S/c1-12(24-15-9-7-14(8-10-15)20(22)23)17(21)19(2)11-13-5-3-4-6-16(13)18/h3-10,12H,11H2,1-2H3
InChIKeyUQKGWOPDKSMMNF-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.87
Rot. Bonds6

About N-[(2-fluorophenyl)methyl]-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide

N-[(2-fluorophenyl)methyl]-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide (PubChem CID 51174811) has the molecular formula C17H17FN2O3S and a molecular weight of 348.40 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide
PubChem CID51174811
Molecular FormulaC17H17FN2O3S
Molecular Weight348.40 g/mol
Exact Mass348.09
IUPAC NameN-[(2-fluorophenyl)methyl]-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)N(C)Cc1ccccc1F
InChIInChI=1S/C17H17FN2O3S/c1-12(24-15-9-7-14(8-10-15)20(22)23)17(21)19(2)11-13-5-3-4-6-16(13)18/h3-10,12H,11H2,1-2H3
InChIKeyUQKGWOPDKSMMNF-UHFFFAOYSA-N
XLogP3.87
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[acetyl(methyl)amino]methyl]phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 55614379
(2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide
CID 9393101
(2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide
CID 9393094
N-[(2-fluorophenyl)methyl]-N-methyl-2-phenyl-2-phenylsulfanylacetamide
CID 112789886
N-[2-(4-fluorophenoxy)ethyl]-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide
CID 46637984
2-methyl-5-[[methyl-[2-(4-nitrophenyl)sulfanylpropanoyl]amino]methyl]furan-3-carboxylic acid
CID 119222609
2-(4-chlorophenyl)sulfanyl-N-[(2,4-difluorophenyl)methyl]-N-methylpropanamide
CID 134046656
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide
CID 43021951
N-benzyl-N-[(2S)-1-hydroxybutan-2-yl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 75477336
N-methyl-N-[(2-methylsulfanylphenyl)methyl]-2-(4-nitrophenyl)acetamide
CID 122144255
2-(4-nitrophenyl)sulfanylpropanoyl chloride
CID 82041787
N-[(2-fluorophenyl)methyl]-N-methyl-2,2-diphenylacetamide
CID 4803955

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide (CID 51174811) is N-[(2-fluorophenyl)methyl]-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide is CC(Sc1ccc([N+](=O)[O-])cc1)C(=O)N(C)Cc1ccccc1F.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide?
The InChIKey is UQKGWOPDKSMMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3S/c1-12(24-15-9-7-14(8-10-15)20(22)23)17(21)19(2)11-13-5-3-4-6-16(13)18/h3-10,12H,11H2,1-2H3.
What are the key properties of N-[(2-fluorophenyl)methyl]-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide?
N-[(2-fluorophenyl)methyl]-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide has a molecular weight of 348.40 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide is sourced from PubChem (CID 51174811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).