4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide

C11H13FN2O3S — CID 113238450

IUPAC4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide
SMILESCSCC(C)NC(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13FN2O3S/c1-7(6-18-2)13-11(15)8-3-4-9(12)10(5-8)14(16)17/h3-5,7H,6H2,1-2H3,(H,13,15)
InChIKeyHPJPXJIVWHHZPZ-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.22
Rot. Bonds5

About 4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide

4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide (PubChem CID 113238450) has the molecular formula C11H13FN2O3S and a molecular weight of 272.30 g/mol. Its IUPAC name is 4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide
PubChem CID113238450
Molecular FormulaC11H13FN2O3S
Molecular Weight272.30 g/mol
Exact Mass272.06
IUPAC Name4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide
SMILESCSCC(C)NC(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13FN2O3S/c1-7(6-18-2)13-11(15)8-3-4-9(12)10(5-8)14(16)17/h3-5,7H,6H2,1-2H3,(H,13,15)
InChIKeyHPJPXJIVWHHZPZ-UHFFFAOYSA-N
XLogP2.22
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.22
H-Bond Donors ≤ 51
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

4-fluoro-N-(5-methylhexan-2-yl)-3-nitrobenzamide
CID 60659842
4-fluoro-N-hexan-2-yl-3-nitrobenzamide
CID 62198938
4-chloro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide
CID 115636083
4-fluoro-3-nitro-N-(1-pyrrolidin-1-ylpropan-2-yl)benzamide
CID 61217350
(2S)-2-[(4-fluoro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61152135
N-(3-ethylpentan-2-yl)-4-fluoro-3-nitrobenzamide
CID 63836885
N-butan-2-yl-4-methylsulfanyl-3-nitrobenzamide
CID 4807871
4-(1-methylsulfanylpropan-2-ylamino)-3-nitro-N-propan-2-ylbenzamide
CID 133311868
4-fluoro-N-hexan-3-yl-3-nitrobenzamide
CID 55031524
4-fluoro-N-(1-hydroxypentan-3-yl)-3-nitrobenzamide
CID 113495684
N-[(2S)-1-methoxypropan-2-yl]-4-methylsulfanyl-3-nitrobenzamide
CID 41377475
4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzamide
CID 65031376

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide?
The IUPAC name of 4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide (CID 113238450) is 4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide?
The canonical SMILES for 4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide is CSCC(C)NC(=O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide?
The InChIKey is HPJPXJIVWHHZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O3S/c1-7(6-18-2)13-11(15)8-3-4-9(12)10(5-8)14(16)17/h3-5,7H,6H2,1-2H3,(H,13,15).
What are the key properties of 4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide?
4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide has a molecular weight of 272.30 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 113238450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).