3,5-dimethyl-2-(3-methylbut-3-enoxy)benzenesulfonamide

C13H19NO3S — CID 114473034

IUPAC3,5-dimethyl-2-(3-methylbut-3-enoxy)benzenesulfonamide
SMILESC=C(C)CCOc1c(C)cc(C)cc1S(N)(=O)=O
InChIInChI=1S/C13H19NO3S/c1-9(2)5-6-17-13-11(4)7-10(3)8-12(13)18(14,15)16/h7-8H,1,5-6H2,2-4H3,(H2,14,15,16)
InChIKeyURVDHGWZQRZOIF-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.30
Rot. Bonds5

About 3,5-dimethyl-2-(3-methylbut-3-enoxy)benzenesulfonamide

3,5-dimethyl-2-(3-methylbut-3-enoxy)benzenesulfonamide (PubChem CID 114473034) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 3,5-dimethyl-2-(3-methylbut-3-enoxy)benzenesulfonamide.

Molecular Properties

Compound Name3,5-dimethyl-2-(3-methylbut-3-enoxy)benzenesulfonamide
PubChem CID114473034
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name3,5-dimethyl-2-(3-methylbut-3-enoxy)benzenesulfonamide
SMILESC=C(C)CCOc1c(C)cc(C)cc1S(N)(=O)=O
InChIInChI=1S/C13H19NO3S/c1-9(2)5-6-17-13-11(4)7-10(3)8-12(13)18(14,15)16/h7-8H,1,5-6H2,2-4H3,(H2,14,15,16)
InChIKeyURVDHGWZQRZOIF-UHFFFAOYSA-N
XLogP2.30
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethyl-2-pent-4-enoxybenzenesulfonamide
CID 82914810
3,5-dimethyl-2-(4-methylpentoxy)benzenesulfonamide
CID 83158027
2-(3-chloro-2-methylprop-2-enoxy)-3,5-dimethylbenzenesulfonamide
CID 106439089
2-(2,4-dimethyl-6-sulfamoylphenoxy)-N-methyl-N-propan-2-ylacetamide
CID 82916982
2-[(Z)-2,3-dichloroprop-2-enoxy]-3,5-dimethylbenzenesulfonamide
CID 82915155
3-fluoro-2-(3-methylbut-3-enoxy)-5-nitrobenzenesulfonamide
CID 114473027
[3,5-dimethyl-4-(3-methylbut-3-enoxy)phenyl]methanamine
CID 114471375
5-fluoro-2-(3-methylbut-3-enoxy)benzenesulfonamide
CID 114473030
3-methyl-2-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide
CID 113369572
4-(3-methylbut-3-enoxy)naphthalene-1-sulfonamide
CID 114473017
2-(difluoromethoxy)-3,5-dimethylbenzenesulfonamide
CID 165474374
5-(4-bromo-2-methyl-6-sulfamoylphenoxy)pentanoic acid
CID 63214399

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-(3-methylbut-3-enoxy)benzenesulfonamide?
The IUPAC name of 3,5-dimethyl-2-(3-methylbut-3-enoxy)benzenesulfonamide (CID 114473034) is 3,5-dimethyl-2-(3-methylbut-3-enoxy)benzenesulfonamide.
What is the SMILES notation for 3,5-dimethyl-2-(3-methylbut-3-enoxy)benzenesulfonamide?
The canonical SMILES for 3,5-dimethyl-2-(3-methylbut-3-enoxy)benzenesulfonamide is C=C(C)CCOc1c(C)cc(C)cc1S(N)(=O)=O.
What is the InChIKey of 3,5-dimethyl-2-(3-methylbut-3-enoxy)benzenesulfonamide?
The InChIKey is URVDHGWZQRZOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-9(2)5-6-17-13-11(4)7-10(3)8-12(13)18(14,15)16/h7-8H,1,5-6H2,2-4H3,(H2,14,15,16).
What are the key properties of 3,5-dimethyl-2-(3-methylbut-3-enoxy)benzenesulfonamide?
3,5-dimethyl-2-(3-methylbut-3-enoxy)benzenesulfonamide has a molecular weight of 269.37 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-(3-methylbut-3-enoxy)benzenesulfonamide is sourced from PubChem (CID 114473034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).