3-hydroxy-N-(2-methylsulfinylpropyl)-4-nitrobenzamide

C11H14N2O5S — CID 103846983

IUPAC3-hydroxy-N-(2-methylsulfinylpropyl)-4-nitrobenzamide
SMILESCC(CNC(=O)c1ccc([N+](=O)[O-])c(O)c1)S(C)=O
InChIInChI=1S/C11H14N2O5S/c1-7(19(2)18)6-12-11(15)8-3-4-9(13(16)17)10(14)5-8/h3-5,7,14H,6H2,1-2H3,(H,12,15)
InChIKeyXHHPQGBKEDFZOF-UHFFFAOYSA-N
MW286.31 g/mol
LogP0.80
Rot. Bonds5

About 3-hydroxy-N-(2-methylsulfinylpropyl)-4-nitrobenzamide

3-hydroxy-N-(2-methylsulfinylpropyl)-4-nitrobenzamide (PubChem CID 103846983) has the molecular formula C11H14N2O5S and a molecular weight of 286.31 g/mol. Its IUPAC name is 3-hydroxy-N-(2-methylsulfinylpropyl)-4-nitrobenzamide.

Molecular Properties

Compound Name3-hydroxy-N-(2-methylsulfinylpropyl)-4-nitrobenzamide
PubChem CID103846983
Molecular FormulaC11H14N2O5S
Molecular Weight286.31 g/mol
Exact Mass286.06
IUPAC Name3-hydroxy-N-(2-methylsulfinylpropyl)-4-nitrobenzamide
SMILESCC(CNC(=O)c1ccc([N+](=O)[O-])c(O)c1)S(C)=O
InChIInChI=1S/C11H14N2O5S/c1-7(19(2)18)6-12-11(15)8-3-4-9(13(16)17)10(14)5-8/h3-5,7,14H,6H2,1-2H3,(H,12,15)
InChIKeyXHHPQGBKEDFZOF-UHFFFAOYSA-N
XLogP0.80
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 50.80
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

3-hydroxy-N-(3-methylbutyl)-4-nitrobenzamide
CID 27556731
N-(2,2-dicyclopropylethyl)-3-hydroxy-4-nitrobenzamide
CID 103711997
N-[2-(diethylamino)-2-phenylethyl]-3-hydroxy-4-nitrobenzamide
CID 18167201
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-hydroxy-4-nitrobenzamide
CID 24640224
3-hydroxy-4-nitro-N-octylbenzamide
CID 107076296
N-[(2S)-2-(2,3-dihydroindol-1-yl)propyl]-3-hydroxy-4-nitrobenzamide
CID 37204760
N-[(2S)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide
CID 83030965
3-fluoro-N-(2-hydroxypropyl)-4-nitrobenzamide
CID 55103599
4-fluoro-N-(2-methylsulfinylpropyl)-3-sulfanylbenzamide
CID 107035456
3-hydroxy-4-nitro-N-pent-4-en-2-ylbenzamide
CID 113237672
3-methyl-N-[2-(methylamino)propyl]-4-nitrobenzamide
CID 120832355
3-hydroxy-N-[(1-methylcyclohexyl)methyl]-4-nitrobenzamide
CID 103756097

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-(2-methylsulfinylpropyl)-4-nitrobenzamide?
The IUPAC name of 3-hydroxy-N-(2-methylsulfinylpropyl)-4-nitrobenzamide (CID 103846983) is 3-hydroxy-N-(2-methylsulfinylpropyl)-4-nitrobenzamide.
What is the SMILES notation for 3-hydroxy-N-(2-methylsulfinylpropyl)-4-nitrobenzamide?
The canonical SMILES for 3-hydroxy-N-(2-methylsulfinylpropyl)-4-nitrobenzamide is CC(CNC(=O)c1ccc([N+](=O)[O-])c(O)c1)S(C)=O.
What is the InChIKey of 3-hydroxy-N-(2-methylsulfinylpropyl)-4-nitrobenzamide?
The InChIKey is XHHPQGBKEDFZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5S/c1-7(19(2)18)6-12-11(15)8-3-4-9(13(16)17)10(14)5-8/h3-5,7,14H,6H2,1-2H3,(H,12,15).
What are the key properties of 3-hydroxy-N-(2-methylsulfinylpropyl)-4-nitrobenzamide?
3-hydroxy-N-(2-methylsulfinylpropyl)-4-nitrobenzamide has a molecular weight of 286.31 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-(2-methylsulfinylpropyl)-4-nitrobenzamide is sourced from PubChem (CID 103846983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).