2-benzylsulfonyl-N-(2-methyl-3-nitrophenyl)acetamide

C16H16N2O5S — CID 2162828

IUPAC2-benzylsulfonyl-N-(2-methyl-3-nitrophenyl)acetamide
SMILESCc1c(NC(=O)CS(=O)(=O)Cc2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O5S/c1-12-14(8-5-9-15(12)18(20)21)17-16(19)11-24(22,23)10-13-6-3-2-4-7-13/h2-9H,10-11H2,1H3,(H,17,19)
InChIKeyOYMQXOCEJKQABM-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.46
Rot. Bonds6

About 2-benzylsulfonyl-N-(2-methyl-3-nitrophenyl)acetamide

2-benzylsulfonyl-N-(2-methyl-3-nitrophenyl)acetamide (PubChem CID 2162828) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is 2-benzylsulfonyl-N-(2-methyl-3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-benzylsulfonyl-N-(2-methyl-3-nitrophenyl)acetamide
PubChem CID2162828
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name2-benzylsulfonyl-N-(2-methyl-3-nitrophenyl)acetamide
SMILESCc1c(NC(=O)CS(=O)(=O)Cc2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O5S/c1-12-14(8-5-9-15(12)18(20)21)17-16(19)11-24(22,23)10-13-6-3-2-4-7-13/h2-9H,10-11H2,1H3,(H,17,19)
InChIKeyOYMQXOCEJKQABM-UHFFFAOYSA-N
XLogP2.46
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.46
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

N-(2-methyl-3-nitrophenyl)-2-propylsulfonylacetamide
CID 47379973
2-anilino-N-(2-methyl-3-nitrophenyl)acetamide
CID 60646897
N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-phenylacetamide
CID 916526
(2-methyl-3-nitrophenyl)urea
CID 22416531
2-phenylethyl 4-(2-methyl-3-nitroanilino)-4-oxobutanoate
CID 4946731
2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-(2-methyl-3-nitrophenyl)acetamide
CID 26796718
2-benzylsulfonyl-N-(2-chlorophenyl)acetamide
CID 4306506
4-methyl-N-(2-methyl-3-nitrophenyl)pentanamide
CID 4800327
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 30475432
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 27749168
2-(3-acetamido-2-methylanilino)-N-(2-methyl-3-nitrophenyl)acetamide
CID 34067918
2-[(2-benzylsulfonylacetyl)amino]-N-tert-butylbenzamide
CID 17256954

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-N-(2-methyl-3-nitrophenyl)acetamide?
The IUPAC name of 2-benzylsulfonyl-N-(2-methyl-3-nitrophenyl)acetamide (CID 2162828) is 2-benzylsulfonyl-N-(2-methyl-3-nitrophenyl)acetamide.
What is the SMILES notation for 2-benzylsulfonyl-N-(2-methyl-3-nitrophenyl)acetamide?
The canonical SMILES for 2-benzylsulfonyl-N-(2-methyl-3-nitrophenyl)acetamide is Cc1c(NC(=O)CS(=O)(=O)Cc2ccccc2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-benzylsulfonyl-N-(2-methyl-3-nitrophenyl)acetamide?
The InChIKey is OYMQXOCEJKQABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-12-14(8-5-9-15(12)18(20)21)17-16(19)11-24(22,23)10-13-6-3-2-4-7-13/h2-9H,10-11H2,1H3,(H,17,19).
What are the key properties of 2-benzylsulfonyl-N-(2-methyl-3-nitrophenyl)acetamide?
2-benzylsulfonyl-N-(2-methyl-3-nitrophenyl)acetamide has a molecular weight of 348.38 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-N-(2-methyl-3-nitrophenyl)acetamide is sourced from PubChem (CID 2162828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).