5-acetyl-2-methyl-3-nitrobenzenesulfonamide

C9H10N2O5S — CID 63839838

IUPAC5-acetyl-2-methyl-3-nitrobenzenesulfonamide
SMILESCC(=O)c1cc([N+](=O)[O-])c(C)c(S(N)(=O)=O)c1
InChIInChI=1S/C9H10N2O5S/c1-5-8(11(13)14)3-7(6(2)12)4-9(5)17(10,15)16/h3-4H,1-2H3,(H2,10,15,16)
InChIKeyXBDQEGXXEVOPJE-UHFFFAOYSA-N
MW258.25 g/mol
LogP0.75
Rot. Bonds3

About 5-acetyl-2-methyl-3-nitrobenzenesulfonamide

5-acetyl-2-methyl-3-nitrobenzenesulfonamide (PubChem CID 63839838) has the molecular formula C9H10N2O5S and a molecular weight of 258.25 g/mol. Its IUPAC name is 5-acetyl-2-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name5-acetyl-2-methyl-3-nitrobenzenesulfonamide
PubChem CID63839838
Molecular FormulaC9H10N2O5S
Molecular Weight258.25 g/mol
Exact Mass258.03
IUPAC Name5-acetyl-2-methyl-3-nitrobenzenesulfonamide
SMILESCC(=O)c1cc([N+](=O)[O-])c(C)c(S(N)(=O)=O)c1
InChIInChI=1S/C9H10N2O5S/c1-5-8(11(13)14)3-7(6(2)12)4-9(5)17(10,15)16/h3-4H,1-2H3,(H2,10,15,16)
InChIKeyXBDQEGXXEVOPJE-UHFFFAOYSA-N
XLogP0.75
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 50.75
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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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 5-acetyl-2-methyl-3-nitrobenzenesulfonamide (CID 63839838) is 5-acetyl-2-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 5-acetyl-2-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 5-acetyl-2-methyl-3-nitrobenzenesulfonamide is CC(=O)c1cc([N+](=O)[O-])c(C)c(S(N)(=O)=O)c1.
What is the InChIKey of 5-acetyl-2-methyl-3-nitrobenzenesulfonamide?
The InChIKey is XBDQEGXXEVOPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O5S/c1-5-8(11(13)14)3-7(6(2)12)4-9(5)17(10,15)16/h3-4H,1-2H3,(H2,10,15,16).
What are the key properties of 5-acetyl-2-methyl-3-nitrobenzenesulfonamide?
5-acetyl-2-methyl-3-nitrobenzenesulfonamide has a molecular weight of 258.25 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 63839838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).