N-[3-(chloromethyl)-4-ethoxyphenyl]-1-methylimidazole-4-sulfonamide

C13H16ClN3O3S — CID 65032555

IUPACN-[3-(chloromethyl)-4-ethoxyphenyl]-1-methylimidazole-4-sulfonamide
SMILESCCOc1ccc(NS(=O)(=O)c2cn(C)cn2)cc1CCl
InChIInChI=1S/C13H16ClN3O3S/c1-3-20-12-5-4-11(6-10(12)7-14)16-21(18,19)13-8-17(2)9-15-13/h4-6,8-9,16H,3,7H2,1-2H3
InChIKeyJIQQBXLTGAITBF-UHFFFAOYSA-N
MW329.81 g/mol
LogP2.36
Rot. Bonds6

About N-[3-(chloromethyl)-4-ethoxyphenyl]-1-methylimidazole-4-sulfonamide

N-[3-(chloromethyl)-4-ethoxyphenyl]-1-methylimidazole-4-sulfonamide (PubChem CID 65032555) has the molecular formula C13H16ClN3O3S and a molecular weight of 329.81 g/mol. Its IUPAC name is N-[3-(chloromethyl)-4-ethoxyphenyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-(chloromethyl)-4-ethoxyphenyl]-1-methylimidazole-4-sulfonamide
PubChem CID65032555
Molecular FormulaC13H16ClN3O3S
Molecular Weight329.81 g/mol
Exact Mass329.06
IUPAC NameN-[3-(chloromethyl)-4-ethoxyphenyl]-1-methylimidazole-4-sulfonamide
SMILESCCOc1ccc(NS(=O)(=O)c2cn(C)cn2)cc1CCl
InChIInChI=1S/C13H16ClN3O3S/c1-3-20-12-5-4-11(6-10(12)7-14)16-21(18,19)13-8-17(2)9-15-13/h4-6,8-9,16H,3,7H2,1-2H3
InChIKeyJIQQBXLTGAITBF-UHFFFAOYSA-N
XLogP2.36
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(chloromethyl)-4-ethoxyphenyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[3-(chloromethyl)-4-ethoxyphenyl]-1-methylimidazole-4-sulfonamide (CID 65032555) is N-[3-(chloromethyl)-4-ethoxyphenyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[3-(chloromethyl)-4-ethoxyphenyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[3-(chloromethyl)-4-ethoxyphenyl]-1-methylimidazole-4-sulfonamide is CCOc1ccc(NS(=O)(=O)c2cn(C)cn2)cc1CCl.
What is the InChIKey of N-[3-(chloromethyl)-4-ethoxyphenyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is JIQQBXLTGAITBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3S/c1-3-20-12-5-4-11(6-10(12)7-14)16-21(18,19)13-8-17(2)9-15-13/h4-6,8-9,16H,3,7H2,1-2H3.
What are the key properties of N-[3-(chloromethyl)-4-ethoxyphenyl]-1-methylimidazole-4-sulfonamide?
N-[3-(chloromethyl)-4-ethoxyphenyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 329.81 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(chloromethyl)-4-ethoxyphenyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 65032555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).