4-ethoxy-N-(3-imidazol-1-ylpropyl)benzenesulfonamide

C14H19N3O3S — CID 6459491

IUPAC4-ethoxy-N-(3-imidazol-1-ylpropyl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1
InChIInChI=1S/C14H19N3O3S/c1-2-20-13-4-6-14(7-5-13)21(18,19)16-8-3-10-17-11-9-15-12-17/h4-7,9,11-12,16H,2-3,8,10H2,1H3
InChIKeyCFXQFLIYCLQWAD-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.65
Rot. Bonds8

About 4-ethoxy-N-(3-imidazol-1-ylpropyl)benzenesulfonamide

4-ethoxy-N-(3-imidazol-1-ylpropyl)benzenesulfonamide (PubChem CID 6459491) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 4-ethoxy-N-(3-imidazol-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-N-(3-imidazol-1-ylpropyl)benzenesulfonamide
PubChem CID6459491
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name4-ethoxy-N-(3-imidazol-1-ylpropyl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1
InChIInChI=1S/C14H19N3O3S/c1-2-20-13-4-6-14(7-5-13)21(18,19)16-8-3-10-17-11-9-15-12-17/h4-7,9,11-12,16H,2-3,8,10H2,1H3
InChIKeyCFXQFLIYCLQWAD-UHFFFAOYSA-N
XLogP1.65
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-(3-imidazol-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 4-ethoxy-N-(3-imidazol-1-ylpropyl)benzenesulfonamide (CID 6459491) is 4-ethoxy-N-(3-imidazol-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-N-(3-imidazol-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 4-ethoxy-N-(3-imidazol-1-ylpropyl)benzenesulfonamide is CCOc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1.
What is the InChIKey of 4-ethoxy-N-(3-imidazol-1-ylpropyl)benzenesulfonamide?
The InChIKey is CFXQFLIYCLQWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-2-20-13-4-6-14(7-5-13)21(18,19)16-8-3-10-17-11-9-15-12-17/h4-7,9,11-12,16H,2-3,8,10H2,1H3.
What are the key properties of 4-ethoxy-N-(3-imidazol-1-ylpropyl)benzenesulfonamide?
4-ethoxy-N-(3-imidazol-1-ylpropyl)benzenesulfonamide has a molecular weight of 309.39 g/mol, XLogP of 1.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-(3-imidazol-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 6459491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).