2-(3,3-dimethylbutanoyl)-5-nitrobenzenesulfonamide

C12H16N2O5S — CID 67958621

IUPAC2-(3,3-dimethylbutanoyl)-5-nitrobenzenesulfonamide
SMILESCC(C)(C)CC(=O)c1ccc([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C12H16N2O5S/c1-12(2,3)7-10(15)9-5-4-8(14(16)17)6-11(9)20(13,18)19/h4-6H,7H2,1-3H3,(H2,13,18,19)
InChIKeyHCOKBBISQTXTQQ-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.86
Rot. Bonds4

About 2-(3,3-dimethylbutanoyl)-5-nitrobenzenesulfonamide

2-(3,3-dimethylbutanoyl)-5-nitrobenzenesulfonamide (PubChem CID 67958621) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 2-(3,3-dimethylbutanoyl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-(3,3-dimethylbutanoyl)-5-nitrobenzenesulfonamide
PubChem CID67958621
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name2-(3,3-dimethylbutanoyl)-5-nitrobenzenesulfonamide
SMILESCC(C)(C)CC(=O)c1ccc([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C12H16N2O5S/c1-12(2,3)7-10(15)9-5-4-8(14(16)17)6-11(9)20(13,18)19/h4-6H,7H2,1-3H3,(H2,13,18,19)
InChIKeyHCOKBBISQTXTQQ-UHFFFAOYSA-N
XLogP1.86
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.86
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'}

Analyze 2-(3,3-dimethylbutanoyl)-5-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-methylpropoxy)-5-nitrobenzenesulfonamide
CID 43164364
2-(2-bromoethyl)-4-nitrobenzenesulfonamide
CID 150508996
2-[methyl(2-methylpropyl)amino]-5-nitrobenzenesulfonamide
CID 47464103
2-ethyl-4-nitrobenzamide
CID 22004501
sodium;2-carbamoyl-5-nitrobenzenesulfonic acid;hydride
CID 173084688
2-methyl-5-nitrobenzenesulfonamide;2-methyl-5-nitrobenzenesulfonyl chloride
CID 159304937
2-(3-methylbutoxy)-5-nitrobenzenesulfonamide
CID 43342318
2-(4-methylpentoxy)-5-nitrobenzenesulfonamide
CID 83157782
2-(methylamino)-4-nitrobenzenesulfonamide
CID 62144576
2-methylpropyl 2-methyl-5-nitro-3-sulfamoylbenzoate
CID 65381054
methyl 2-(tert-butylsulfamoyl)-4-nitrobenzoate
CID 15240542
2-(2-methylsulfonylethoxy)-5-nitrobenzenesulfonamide
CID 61058675

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutanoyl)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-(3,3-dimethylbutanoyl)-5-nitrobenzenesulfonamide (CID 67958621) is 2-(3,3-dimethylbutanoyl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-(3,3-dimethylbutanoyl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-(3,3-dimethylbutanoyl)-5-nitrobenzenesulfonamide is CC(C)(C)CC(=O)c1ccc([N+](=O)[O-])cc1S(N)(=O)=O.
What is the InChIKey of 2-(3,3-dimethylbutanoyl)-5-nitrobenzenesulfonamide?
The InChIKey is HCOKBBISQTXTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-12(2,3)7-10(15)9-5-4-8(14(16)17)6-11(9)20(13,18)19/h4-6H,7H2,1-3H3,(H2,13,18,19).
What are the key properties of 2-(3,3-dimethylbutanoyl)-5-nitrobenzenesulfonamide?
2-(3,3-dimethylbutanoyl)-5-nitrobenzenesulfonamide has a molecular weight of 300.34 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutanoyl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 67958621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).