3-(3-imidazol-1-ylphenoxy)-N,N-dimethylpropane-1-sulfonamide

C14H19N3O3S — CID 71984755

IUPAC3-(3-imidazol-1-ylphenoxy)-N,N-dimethylpropane-1-sulfonamide
SMILESCN(C)S(=O)(=O)CCCOc1cccc(-n2ccnc2)c1
InChIInChI=1S/C14H19N3O3S/c1-16(2)21(18,19)10-4-9-20-14-6-3-5-13(11-14)17-8-7-15-12-17/h3,5-8,11-12H,4,9-10H2,1-2H3
InChIKeySYNVDUWNDGGYGF-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.53
Rot. Bonds7

About 3-(3-imidazol-1-ylphenoxy)-N,N-dimethylpropane-1-sulfonamide

3-(3-imidazol-1-ylphenoxy)-N,N-dimethylpropane-1-sulfonamide (PubChem CID 71984755) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 3-(3-imidazol-1-ylphenoxy)-N,N-dimethylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-(3-imidazol-1-ylphenoxy)-N,N-dimethylpropane-1-sulfonamide
PubChem CID71984755
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name3-(3-imidazol-1-ylphenoxy)-N,N-dimethylpropane-1-sulfonamide
SMILESCN(C)S(=O)(=O)CCCOc1cccc(-n2ccnc2)c1
InChIInChI=1S/C14H19N3O3S/c1-16(2)21(18,19)10-4-9-20-14-6-3-5-13(11-14)17-8-7-15-12-17/h3,5-8,11-12H,4,9-10H2,1-2H3
InChIKeySYNVDUWNDGGYGF-UHFFFAOYSA-N
XLogP1.53
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.53
H-Bond Donors ≤ 50
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 3-(3-imidazol-1-ylphenoxy)-N,N-dimethylpropane-1-sulfonamide?
The IUPAC name of 3-(3-imidazol-1-ylphenoxy)-N,N-dimethylpropane-1-sulfonamide (CID 71984755) is 3-(3-imidazol-1-ylphenoxy)-N,N-dimethylpropane-1-sulfonamide.
What is the SMILES notation for 3-(3-imidazol-1-ylphenoxy)-N,N-dimethylpropane-1-sulfonamide?
The canonical SMILES for 3-(3-imidazol-1-ylphenoxy)-N,N-dimethylpropane-1-sulfonamide is CN(C)S(=O)(=O)CCCOc1cccc(-n2ccnc2)c1.
What is the InChIKey of 3-(3-imidazol-1-ylphenoxy)-N,N-dimethylpropane-1-sulfonamide?
The InChIKey is SYNVDUWNDGGYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-16(2)21(18,19)10-4-9-20-14-6-3-5-13(11-14)17-8-7-15-12-17/h3,5-8,11-12H,4,9-10H2,1-2H3.
What are the key properties of 3-(3-imidazol-1-ylphenoxy)-N,N-dimethylpropane-1-sulfonamide?
3-(3-imidazol-1-ylphenoxy)-N,N-dimethylpropane-1-sulfonamide has a molecular weight of 309.39 g/mol, XLogP of 1.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-imidazol-1-ylphenoxy)-N,N-dimethylpropane-1-sulfonamide is sourced from PubChem (CID 71984755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).