5-fluoro-N,3-dimethyl-N-[(2S)-1-methylsulfanylpropan-2-yl]-2-nitrobenzamide

C13H17FN2O3S — CID 97226413

IUPAC5-fluoro-N,3-dimethyl-N-[(2S)-1-methylsulfanylpropan-2-yl]-2-nitrobenzamide
SMILESCSC[C@H](C)N(C)C(=O)c1cc(F)cc(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H17FN2O3S/c1-8-5-10(14)6-11(12(8)16(18)19)13(17)15(3)9(2)7-20-4/h5-6,9H,7H2,1-4H3/t9-/m0/s1
InChIKeyALJBIPMXDGLUOD-VIFPVBQESA-N
MW300.36 g/mol
LogP2.87
Rot. Bonds5

About 5-fluoro-N,3-dimethyl-N-[(2S)-1-methylsulfanylpropan-2-yl]-2-nitrobenzamide

5-fluoro-N,3-dimethyl-N-[(2S)-1-methylsulfanylpropan-2-yl]-2-nitrobenzamide (PubChem CID 97226413) has the molecular formula C13H17FN2O3S and a molecular weight of 300.36 g/mol. Its IUPAC name is 5-fluoro-N,3-dimethyl-N-[(2S)-1-methylsulfanylpropan-2-yl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-fluoro-N,3-dimethyl-N-[(2S)-1-methylsulfanylpropan-2-yl]-2-nitrobenzamide
PubChem CID97226413
Molecular FormulaC13H17FN2O3S
Molecular Weight300.36 g/mol
Exact Mass300.09
IUPAC Name5-fluoro-N,3-dimethyl-N-[(2S)-1-methylsulfanylpropan-2-yl]-2-nitrobenzamide
SMILESCSC[C@H](C)N(C)C(=O)c1cc(F)cc(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H17FN2O3S/c1-8-5-10(14)6-11(12(8)16(18)19)13(17)15(3)9(2)7-20-4/h5-6,9H,7H2,1-4H3/t9-/m0/s1
InChIKeyALJBIPMXDGLUOD-VIFPVBQESA-N
XLogP2.87
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.87
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

2-bromo-N-methyl-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzamide
CID 112692035
4-fluoro-2-hydroxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide
CID 113346483
2,5-difluoro-N-methyl-3-nitro-N-pentan-2-ylbenzamide
CID 107121826
5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide
CID 115986882
5-(ethylamino)-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-nitrobenzamide
CID 115987287
2-amino-N,5-dimethyl-N-(1-methylsulfanylpropan-2-yl)benzamide
CID 112656503
N-(2-aminoethyl)-5-fluoro-3-methyl-2-nitrobenzamide;hydrochloride
CID 119385166
3-[(5-fluoro-3-methyl-2-nitrobenzoyl)amino]butanoic acid
CID 119221379
N-(1-bromopropan-2-yl)-5-fluoro-N-methyl-2-nitrobenzamide
CID 104556228
N,4-dimethyl-2-(methylamino)-N-(1-methylsulfanylpropan-2-yl)benzamide
CID 112664234
2-(ethylamino)-N,5-dimethyl-N-(1-methylsulfanylpropan-2-yl)benzamide
CID 112664232
2-(ethylamino)-N,4-dimethyl-N-(1-methylsulfanylpropan-2-yl)benzamide
CID 112664227

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N,3-dimethyl-N-[(2S)-1-methylsulfanylpropan-2-yl]-2-nitrobenzamide?
The IUPAC name of 5-fluoro-N,3-dimethyl-N-[(2S)-1-methylsulfanylpropan-2-yl]-2-nitrobenzamide (CID 97226413) is 5-fluoro-N,3-dimethyl-N-[(2S)-1-methylsulfanylpropan-2-yl]-2-nitrobenzamide.
What is the SMILES notation for 5-fluoro-N,3-dimethyl-N-[(2S)-1-methylsulfanylpropan-2-yl]-2-nitrobenzamide?
The canonical SMILES for 5-fluoro-N,3-dimethyl-N-[(2S)-1-methylsulfanylpropan-2-yl]-2-nitrobenzamide is CSC[C@H](C)N(C)C(=O)c1cc(F)cc(C)c1[N+](=O)[O-].
What is the InChIKey of 5-fluoro-N,3-dimethyl-N-[(2S)-1-methylsulfanylpropan-2-yl]-2-nitrobenzamide?
The InChIKey is ALJBIPMXDGLUOD-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17FN2O3S/c1-8-5-10(14)6-11(12(8)16(18)19)13(17)15(3)9(2)7-20-4/h5-6,9H,7H2,1-4H3/t9-/m0/s1.
What are the key properties of 5-fluoro-N,3-dimethyl-N-[(2S)-1-methylsulfanylpropan-2-yl]-2-nitrobenzamide?
5-fluoro-N,3-dimethyl-N-[(2S)-1-methylsulfanylpropan-2-yl]-2-nitrobenzamide has a molecular weight of 300.36 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N,3-dimethyl-N-[(2S)-1-methylsulfanylpropan-2-yl]-2-nitrobenzamide is sourced from PubChem (CID 97226413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).