3,5-dimethyl-2-pent-4-enoxybenzenesulfonamide

C13H19NO3S — CID 82914810

IUPAC3,5-dimethyl-2-pent-4-enoxybenzenesulfonamide
SMILESC=CCCCOc1c(C)cc(C)cc1S(N)(=O)=O
InChIInChI=1S/C13H19NO3S/c1-4-5-6-7-17-13-11(3)8-10(2)9-12(13)18(14,15)16/h4,8-9H,1,5-7H2,2-3H3,(H2,14,15,16)
InChIKeyWNBSVAGCBFJHDL-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.30
Rot. Bonds6

About 3,5-dimethyl-2-pent-4-enoxybenzenesulfonamide

3,5-dimethyl-2-pent-4-enoxybenzenesulfonamide (PubChem CID 82914810) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 3,5-dimethyl-2-pent-4-enoxybenzenesulfonamide.

Molecular Properties

Compound Name3,5-dimethyl-2-pent-4-enoxybenzenesulfonamide
PubChem CID82914810
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name3,5-dimethyl-2-pent-4-enoxybenzenesulfonamide
SMILESC=CCCCOc1c(C)cc(C)cc1S(N)(=O)=O
InChIInChI=1S/C13H19NO3S/c1-4-5-6-7-17-13-11(3)8-10(2)9-12(13)18(14,15)16/h4,8-9H,1,5-7H2,2-3H3,(H2,14,15,16)
InChIKeyWNBSVAGCBFJHDL-UHFFFAOYSA-N
XLogP2.30
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-pent-4-enoxybenzenesulfonamide?
The IUPAC name of 3,5-dimethyl-2-pent-4-enoxybenzenesulfonamide (CID 82914810) is 3,5-dimethyl-2-pent-4-enoxybenzenesulfonamide.
What is the SMILES notation for 3,5-dimethyl-2-pent-4-enoxybenzenesulfonamide?
The canonical SMILES for 3,5-dimethyl-2-pent-4-enoxybenzenesulfonamide is C=CCCCOc1c(C)cc(C)cc1S(N)(=O)=O.
What is the InChIKey of 3,5-dimethyl-2-pent-4-enoxybenzenesulfonamide?
The InChIKey is WNBSVAGCBFJHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-4-5-6-7-17-13-11(3)8-10(2)9-12(13)18(14,15)16/h4,8-9H,1,5-7H2,2-3H3,(H2,14,15,16).
What are the key properties of 3,5-dimethyl-2-pent-4-enoxybenzenesulfonamide?
3,5-dimethyl-2-pent-4-enoxybenzenesulfonamide has a molecular weight of 269.37 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-pent-4-enoxybenzenesulfonamide is sourced from PubChem (CID 82914810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).