4-methylsulfanyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide

C13H16N2O4S — CID 17395490

IUPAC4-methylsulfanyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide
SMILESCSc1ccc(C(=O)NCC2CCCO2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4S/c1-20-12-5-4-9(7-11(12)15(17)18)13(16)14-8-10-3-2-6-19-10/h4-5,7,10H,2-3,6,8H2,1H3,(H,14,16)
InChIKeyGKGXQYYMMNWGBW-UHFFFAOYSA-N
MW296.35 g/mol
LogP2.23
Rot. Bonds5

About 4-methylsulfanyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide

4-methylsulfanyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 17395490) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 4-methylsulfanyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-methylsulfanyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide
PubChem CID17395490
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name4-methylsulfanyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide
SMILESCSc1ccc(C(=O)NCC2CCCO2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4S/c1-20-12-5-4-9(7-11(12)15(17)18)13(16)14-8-10-3-2-6-19-10/h4-5,7,10H,2-3,6,8H2,1H3,(H,14,16)
InChIKeyGKGXQYYMMNWGBW-UHFFFAOYSA-N
XLogP2.23
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.23
H-Bond Donors ≤ 51
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-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-phenylsulfanylbenzamide
CID 40623896
ethyl 2-[2-nitro-4-(oxolan-2-ylmethylcarbamoyl)phenyl]sulfanylacetate
CID 3442422
3-fluoro-4-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 55103551
4-(cyclopropylamino)-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7923143
3-nitro-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylbenzamide
CID 15995929
4-morpholin-4-yl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7378817
3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 966750
3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]-N-propan-2-ylbenzamide
CID 41013296
N-[(2R)-2-hydroxypropyl]-4-methylsulfanyl-3-nitrobenzamide
CID 83032433
2-(2-nitrophenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 2874725
4-chloro-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 789164
2-methylsulfanyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 2228852

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 4-methylsulfanyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide (CID 17395490) is 4-methylsulfanyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 4-methylsulfanyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 4-methylsulfanyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide is CSc1ccc(C(=O)NCC2CCCO2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methylsulfanyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is GKGXQYYMMNWGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-20-12-5-4-9(7-11(12)15(17)18)13(16)14-8-10-3-2-6-19-10/h4-5,7,10H,2-3,6,8H2,1H3,(H,14,16).
What are the key properties of 4-methylsulfanyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide?
4-methylsulfanyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 296.35 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 17395490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).