4-[(E)-but-2-enoxy]-5-methyl-2-propan-2-ylbenzenesulfonamide

C14H21NO3S — CID 82919148

IUPAC4-[(E)-but-2-enoxy]-5-methyl-2-propan-2-ylbenzenesulfonamide
SMILESC/C=C/COc1cc(C(C)C)c(S(N)(=O)=O)cc1C
InChIInChI=1S/C14H21NO3S/c1-5-6-7-18-13-9-12(10(2)3)14(8-11(13)4)19(15,16)17/h5-6,8-10H,7H2,1-4H3,(H2,15,16,17)/b6-5+
InChIKeyYZROFWZSEWKXOS-AATRIKPKSA-N
MW283.39 g/mol
LogP2.72
Rot. Bonds5

About 4-[(E)-but-2-enoxy]-5-methyl-2-propan-2-ylbenzenesulfonamide

4-[(E)-but-2-enoxy]-5-methyl-2-propan-2-ylbenzenesulfonamide (PubChem CID 82919148) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 4-[(E)-but-2-enoxy]-5-methyl-2-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(E)-but-2-enoxy]-5-methyl-2-propan-2-ylbenzenesulfonamide
PubChem CID82919148
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name4-[(E)-but-2-enoxy]-5-methyl-2-propan-2-ylbenzenesulfonamide
SMILESC/C=C/COc1cc(C(C)C)c(S(N)(=O)=O)cc1C
InChIInChI=1S/C14H21NO3S/c1-5-6-7-18-13-9-12(10(2)3)14(8-11(13)4)19(15,16)17/h5-6,8-10H,7H2,1-4H3,(H2,15,16,17)/b6-5+
InChIKeyYZROFWZSEWKXOS-AATRIKPKSA-N
XLogP2.72
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-but-2-enoxy]-5-methyl-2-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-[(E)-but-2-enoxy]-5-methyl-2-propan-2-ylbenzenesulfonamide (CID 82919148) is 4-[(E)-but-2-enoxy]-5-methyl-2-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[(E)-but-2-enoxy]-5-methyl-2-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[(E)-but-2-enoxy]-5-methyl-2-propan-2-ylbenzenesulfonamide is C/C=C/COc1cc(C(C)C)c(S(N)(=O)=O)cc1C.
What is the InChIKey of 4-[(E)-but-2-enoxy]-5-methyl-2-propan-2-ylbenzenesulfonamide?
The InChIKey is YZROFWZSEWKXOS-AATRIKPKSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-5-6-7-18-13-9-12(10(2)3)14(8-11(13)4)19(15,16)17/h5-6,8-10H,7H2,1-4H3,(H2,15,16,17)/b6-5+.
What are the key properties of 4-[(E)-but-2-enoxy]-5-methyl-2-propan-2-ylbenzenesulfonamide?
4-[(E)-but-2-enoxy]-5-methyl-2-propan-2-ylbenzenesulfonamide has a molecular weight of 283.39 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-but-2-enoxy]-5-methyl-2-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 82919148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).