4-(2-methylpropoxy)-N-(oxomethylidene)benzenesulfonamide

C11H13NO4S — CID 114770545

IUPAC4-(2-methylpropoxy)-N-(oxomethylidene)benzenesulfonamide
SMILESCC(C)COc1ccc(S(=O)(=O)N=C=O)cc1
InChIInChI=1S/C11H13NO4S/c1-9(2)7-16-10-3-5-11(6-4-10)17(14,15)12-8-13/h3-6,9H,7H2,1-2H3
InChIKeyKLFSXVCUSOZUPK-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.75
Rot. Bonds5

About 4-(2-methylpropoxy)-N-(oxomethylidene)benzenesulfonamide

4-(2-methylpropoxy)-N-(oxomethylidene)benzenesulfonamide (PubChem CID 114770545) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 4-(2-methylpropoxy)-N-(oxomethylidene)benzenesulfonamide.

Molecular Properties

Compound Name4-(2-methylpropoxy)-N-(oxomethylidene)benzenesulfonamide
PubChem CID114770545
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name4-(2-methylpropoxy)-N-(oxomethylidene)benzenesulfonamide
SMILESCC(C)COc1ccc(S(=O)(=O)N=C=O)cc1
InChIInChI=1S/C11H13NO4S/c1-9(2)7-16-10-3-5-11(6-4-10)17(14,15)12-8-13/h3-6,9H,7H2,1-2H3
InChIKeyKLFSXVCUSOZUPK-UHFFFAOYSA-N
XLogP1.75
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylpropoxy)-4-[4-(2-methylpropoxy)phenyl]sulfonylbenzene
CID 22131571
1-(isocyanatomethyl)-4-(2-methylpropoxy)benzene
CID 57430093
4-methyl-N-(oxomethylidene)benzenesulfonamide;hydrate
CID 141397205
1-[4-[4-(2-sulfanylpropoxy)phenyl]sulfonylphenoxy]propane-2-thiol
CID 91501978
4-(2-methylpropoxy)-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 62944142
N-[2-(ethylamino)ethyl]-4-(2-methylpropoxy)benzenesulfonamide
CID 62663335
N-(3-hydroxybutyl)-4-(2-methylpropoxy)benzenesulfonamide
CID 64913130
N-benzyl-4-(2-methylpropoxy)benzenesulfonamide
CID 826388
1-[4-(2-methylpropoxy)phenyl]sulfonylpiperazine
CID 43362237
N-[4-(2-methylpropoxy)phenyl]sulfamoyl chloride
CID 84760646
N-methyl-1-[4-(2-methylpropoxy)phenyl]sulfonylpyrrolidin-3-amine
CID 115300371
N-(2-amino-3-hydroxybutyl)-4-(2-methylpropoxy)benzenesulfonamide
CID 64541271

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropoxy)-N-(oxomethylidene)benzenesulfonamide?
The IUPAC name of 4-(2-methylpropoxy)-N-(oxomethylidene)benzenesulfonamide (CID 114770545) is 4-(2-methylpropoxy)-N-(oxomethylidene)benzenesulfonamide.
What is the SMILES notation for 4-(2-methylpropoxy)-N-(oxomethylidene)benzenesulfonamide?
The canonical SMILES for 4-(2-methylpropoxy)-N-(oxomethylidene)benzenesulfonamide is CC(C)COc1ccc(S(=O)(=O)N=C=O)cc1.
What is the InChIKey of 4-(2-methylpropoxy)-N-(oxomethylidene)benzenesulfonamide?
The InChIKey is KLFSXVCUSOZUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-9(2)7-16-10-3-5-11(6-4-10)17(14,15)12-8-13/h3-6,9H,7H2,1-2H3.
What are the key properties of 4-(2-methylpropoxy)-N-(oxomethylidene)benzenesulfonamide?
4-(2-methylpropoxy)-N-(oxomethylidene)benzenesulfonamide has a molecular weight of 255.29 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropoxy)-N-(oxomethylidene)benzenesulfonamide is sourced from PubChem (CID 114770545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).