3,5-difluoro-4-(3-methylbut-2-enoxy)benzenesulfonamide

C11H13F2NO3S — CID 82918852

IUPAC3,5-difluoro-4-(3-methylbut-2-enoxy)benzenesulfonamide
SMILESCC(C)=CCOc1c(F)cc(S(N)(=O)=O)cc1F
InChIInChI=1S/C11H13F2NO3S/c1-7(2)3-4-17-11-9(12)5-8(6-10(11)13)18(14,15)16/h3,5-6H,4H2,1-2H3,(H2,14,15,16)
InChIKeyYCASXVYJWSOLPD-UHFFFAOYSA-N
MW277.29 g/mol
LogP1.96
Rot. Bonds4

About 3,5-difluoro-4-(3-methylbut-2-enoxy)benzenesulfonamide

3,5-difluoro-4-(3-methylbut-2-enoxy)benzenesulfonamide (PubChem CID 82918852) has the molecular formula C11H13F2NO3S and a molecular weight of 277.29 g/mol. Its IUPAC name is 3,5-difluoro-4-(3-methylbut-2-enoxy)benzenesulfonamide.

Molecular Properties

Compound Name3,5-difluoro-4-(3-methylbut-2-enoxy)benzenesulfonamide
PubChem CID82918852
Molecular FormulaC11H13F2NO3S
Molecular Weight277.29 g/mol
Exact Mass277.06
IUPAC Name3,5-difluoro-4-(3-methylbut-2-enoxy)benzenesulfonamide
SMILESCC(C)=CCOc1c(F)cc(S(N)(=O)=O)cc1F
InChIInChI=1S/C11H13F2NO3S/c1-7(2)3-4-17-11-9(12)5-8(6-10(11)13)18(14,15)16/h3,5-6H,4H2,1-2H3,(H2,14,15,16)
InChIKeyYCASXVYJWSOLPD-UHFFFAOYSA-N
XLogP1.96
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 51.96
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-difluoro-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride
CID 82921324
3-fluoro-4-(3-methylbut-2-enoxy)benzenesulfonamide
CID 82921786
3,5-difluoro-4-(2-methylidenebutoxy)benzenesulfonamide
CID 82918928
3,5-difluoro-4-pent-4-enoxybenzenesulfonamide
CID 82919223
3-(2,6-difluoro-4-sulfamoylphenoxy)-N-ethylpropanamide
CID 82919006
N-[[3,5-difluoro-4-(3-methylbut-2-enoxy)phenyl]methyl]propan-2-amine
CID 79891870
4-(2-butoxyethoxy)-3,5-difluorobenzenesulfonamide
CID 81267946
3,5-difluoro-4-[(3-fluorophenyl)methoxy]benzenesulfonamide
CID 81264877
2-fluoro-4-(3-methylbut-2-enoxy)phenol
CID 19816519
N-cyclopropyl-3-(2,6-difluoro-4-sulfamoylphenoxy)propanamide
CID 82916178
4-(3-chloro-2-methylprop-2-enoxy)-3,5-difluorobenzenesulfonyl chloride
CID 106437252
4-(2-bicyclo[2.2.1]heptanylmethoxy)-3,5-difluorobenzenesulfonamide
CID 81264869

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(3-methylbut-2-enoxy)benzenesulfonamide?
The IUPAC name of 3,5-difluoro-4-(3-methylbut-2-enoxy)benzenesulfonamide (CID 82918852) is 3,5-difluoro-4-(3-methylbut-2-enoxy)benzenesulfonamide.
What is the SMILES notation for 3,5-difluoro-4-(3-methylbut-2-enoxy)benzenesulfonamide?
The canonical SMILES for 3,5-difluoro-4-(3-methylbut-2-enoxy)benzenesulfonamide is CC(C)=CCOc1c(F)cc(S(N)(=O)=O)cc1F.
What is the InChIKey of 3,5-difluoro-4-(3-methylbut-2-enoxy)benzenesulfonamide?
The InChIKey is YCASXVYJWSOLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO3S/c1-7(2)3-4-17-11-9(12)5-8(6-10(11)13)18(14,15)16/h3,5-6H,4H2,1-2H3,(H2,14,15,16).
What are the key properties of 3,5-difluoro-4-(3-methylbut-2-enoxy)benzenesulfonamide?
3,5-difluoro-4-(3-methylbut-2-enoxy)benzenesulfonamide has a molecular weight of 277.29 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(3-methylbut-2-enoxy)benzenesulfonamide is sourced from PubChem (CID 82918852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).