2-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-nitrobenzamide

C12H15FN2O4S — CID 106156047

IUPAC2-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-nitrobenzamide
SMILESCSC(CO)C(C)NC(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C12H15FN2O4S/c1-7(11(6-16)20-2)14-12(17)9-5-8(15(18)19)3-4-10(9)13/h3-5,7,11,16H,6H2,1-2H3,(H,14,17)
InChIKeyJLYSLQNSKNSUAT-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.58
Rot. Bonds6

About 2-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-nitrobenzamide

2-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-nitrobenzamide (PubChem CID 106156047) has the molecular formula C12H15FN2O4S and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-nitrobenzamide
PubChem CID106156047
Molecular FormulaC12H15FN2O4S
Molecular Weight302.33 g/mol
Exact Mass302.07
IUPAC Name2-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-nitrobenzamide
SMILESCSC(CO)C(C)NC(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C12H15FN2O4S/c1-7(11(6-16)20-2)14-12(17)9-5-8(15(18)19)3-4-10(9)13/h3-5,7,11,16H,6H2,1-2H3,(H,14,17)
InChIKeyJLYSLQNSKNSUAT-UHFFFAOYSA-N
XLogP1.58
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

5-bromo-2-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzamide
CID 113264436
(2R)-2-[(2-fluoro-5-nitrobenzoyl)amino]propanoic acid
CID 54991135
4-chloro-2-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzamide
CID 103798690
3-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 43808757
2-fluoro-N-(4-hydroxypentan-2-yl)-5-nitrobenzamide
CID 113376183
2-fluoro-N-methyl-5-nitrobenzamide
CID 43377394
N-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-nitrobenzamide
CID 115666714
(2S)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 61137775
4,5-difluoro-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]benzoic acid
CID 106155652
2,3,4,5-tetrafluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzamide
CID 103867152
(2R)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906248
(2S)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61153302

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-nitrobenzamide?
The IUPAC name of 2-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-nitrobenzamide (CID 106156047) is 2-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-nitrobenzamide.
What is the SMILES notation for 2-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-nitrobenzamide?
The canonical SMILES for 2-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-nitrobenzamide is CSC(CO)C(C)NC(=O)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 2-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-nitrobenzamide?
The InChIKey is JLYSLQNSKNSUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4S/c1-7(11(6-16)20-2)14-12(17)9-5-8(15(18)19)3-4-10(9)13/h3-5,7,11,16H,6H2,1-2H3,(H,14,17).
What are the key properties of 2-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-nitrobenzamide?
2-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-nitrobenzamide has a molecular weight of 302.33 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-nitrobenzamide is sourced from PubChem (CID 106156047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).