N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-imidazole-5-sulfonamide

C13H17N3O4S — CID 20856391

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-1H-imidazole-5-sulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2cnc[nH]2)cc1OC
InChIInChI=1S/C13H17N3O4S/c1-19-11-4-3-10(7-12(11)20-2)5-6-16-21(17,18)13-8-14-9-15-13/h3-4,7-9,16H,5-6H2,1-2H3,(H,14,15)
InChIKeyLGPVCZSZONFOAZ-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.95
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-imidazole-5-sulfonamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-imidazole-5-sulfonamide (PubChem CID 20856391) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-imidazole-5-sulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1H-imidazole-5-sulfonamide
PubChem CID20856391
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1H-imidazole-5-sulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2cnc[nH]2)cc1OC
InChIInChI=1S/C13H17N3O4S/c1-19-11-4-3-10(7-12(11)20-2)5-6-16-21(17,18)13-8-14-9-15-13/h3-4,7-9,16H,5-6H2,1-2H3,(H,14,15)
InChIKeyLGPVCZSZONFOAZ-UHFFFAOYSA-N
XLogP0.95
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-imidazole-5-sulfonamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-imidazole-5-sulfonamide (CID 20856391) is N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-imidazole-5-sulfonamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-imidazole-5-sulfonamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-imidazole-5-sulfonamide is COc1ccc(CCNS(=O)(=O)c2cnc[nH]2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-imidazole-5-sulfonamide?
The InChIKey is LGPVCZSZONFOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-19-11-4-3-10(7-12(11)20-2)5-6-16-21(17,18)13-8-14-9-15-13/h3-4,7-9,16H,5-6H2,1-2H3,(H,14,15).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-imidazole-5-sulfonamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-imidazole-5-sulfonamide has a molecular weight of 311.36 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-imidazole-5-sulfonamide is sourced from PubChem (CID 20856391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).