N-(2-methyl-3-nitrophenyl)-2-propylsulfonylacetamide

C12H16N2O5S — CID 47379973

IUPACN-(2-methyl-3-nitrophenyl)-2-propylsulfonylacetamide
SMILESCCCS(=O)(=O)CC(=O)Nc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C12H16N2O5S/c1-3-7-20(18,19)8-12(15)13-10-5-4-6-11(9(10)2)14(16)17/h4-6H,3,7-8H2,1-2H3,(H,13,15)
InChIKeyQSSDJPQHSQTSDE-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.67
Rot. Bonds6

About N-(2-methyl-3-nitrophenyl)-2-propylsulfonylacetamide

N-(2-methyl-3-nitrophenyl)-2-propylsulfonylacetamide (PubChem CID 47379973) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is N-(2-methyl-3-nitrophenyl)-2-propylsulfonylacetamide.

Molecular Properties

Compound NameN-(2-methyl-3-nitrophenyl)-2-propylsulfonylacetamide
PubChem CID47379973
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC NameN-(2-methyl-3-nitrophenyl)-2-propylsulfonylacetamide
SMILESCCCS(=O)(=O)CC(=O)Nc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C12H16N2O5S/c1-3-7-20(18,19)8-12(15)13-10-5-4-6-11(9(10)2)14(16)17/h4-6H,3,7-8H2,1-2H3,(H,13,15)
InChIKeyQSSDJPQHSQTSDE-UHFFFAOYSA-N
XLogP1.67
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.67
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

2-benzylsulfonyl-N-(2-methyl-3-nitrophenyl)acetamide
CID 2162828
3-(4-chlorophenyl)sulfonyl-N-(2-methyl-3-nitrophenyl)propanamide
CID 2547725
4-methyl-N-(2-methyl-3-nitrophenyl)pentanamide
CID 4800327
2-anilino-N-(2-methyl-3-nitrophenyl)acetamide
CID 60646897
2-(3-acetamido-2-methylanilino)-N-(2-methyl-3-nitrophenyl)acetamide
CID 34067918
3-[ethyl(2-hydroxyethyl)amino]-N-(2-methyl-3-nitrophenyl)propanamide
CID 110906774
(2-methyl-3-nitrophenyl)urea
CID 22416531
4-amino-N-(2-methyl-3-nitrophenyl)butanamide;hydrochloride
CID 119264091
2-(4-ethylanilino)-N-(2-methyl-3-nitrophenyl)acetamide
CID 51178521
N-(2-ethylphenyl)-2-(2-methyl-3-nitroanilino)acetamide
CID 26525537
2-(2-methoxyethoxy)-N-(2-methyl-3-nitrophenyl)acetamide
CID 103606726
2-cyclopentyl-N-(2-methyl-3-nitrophenyl)acetamide
CID 9395610

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-nitrophenyl)-2-propylsulfonylacetamide?
The IUPAC name of N-(2-methyl-3-nitrophenyl)-2-propylsulfonylacetamide (CID 47379973) is N-(2-methyl-3-nitrophenyl)-2-propylsulfonylacetamide.
What is the SMILES notation for N-(2-methyl-3-nitrophenyl)-2-propylsulfonylacetamide?
The canonical SMILES for N-(2-methyl-3-nitrophenyl)-2-propylsulfonylacetamide is CCCS(=O)(=O)CC(=O)Nc1cccc([N+](=O)[O-])c1C.
What is the InChIKey of N-(2-methyl-3-nitrophenyl)-2-propylsulfonylacetamide?
The InChIKey is QSSDJPQHSQTSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-3-7-20(18,19)8-12(15)13-10-5-4-6-11(9(10)2)14(16)17/h4-6H,3,7-8H2,1-2H3,(H,13,15).
What are the key properties of N-(2-methyl-3-nitrophenyl)-2-propylsulfonylacetamide?
N-(2-methyl-3-nitrophenyl)-2-propylsulfonylacetamide has a molecular weight of 300.34 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-nitrophenyl)-2-propylsulfonylacetamide is sourced from PubChem (CID 47379973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).