N-[[4-(chloromethyl)phenyl]methyl]-2-ethyl-1H-imidazole-5-sulfonamide

C13H16ClN3O2S — CID 107234053

IUPACN-[[4-(chloromethyl)phenyl]methyl]-2-ethyl-1H-imidazole-5-sulfonamide
SMILESCCc1ncc(S(=O)(=O)NCc2ccc(CCl)cc2)[nH]1
InChIInChI=1S/C13H16ClN3O2S/c1-2-12-15-9-13(17-12)20(18,19)16-8-11-5-3-10(7-14)4-6-11/h3-6,9,16H,2,7-8H2,1H3,(H,15,17)
InChIKeyQKRUNNBVQNLBHK-UHFFFAOYSA-N
MW313.81 g/mol
LogP2.19
Rot. Bonds6

About N-[[4-(chloromethyl)phenyl]methyl]-2-ethyl-1H-imidazole-5-sulfonamide

N-[[4-(chloromethyl)phenyl]methyl]-2-ethyl-1H-imidazole-5-sulfonamide (PubChem CID 107234053) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is N-[[4-(chloromethyl)phenyl]methyl]-2-ethyl-1H-imidazole-5-sulfonamide.

Molecular Properties

Compound NameN-[[4-(chloromethyl)phenyl]methyl]-2-ethyl-1H-imidazole-5-sulfonamide
PubChem CID107234053
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC NameN-[[4-(chloromethyl)phenyl]methyl]-2-ethyl-1H-imidazole-5-sulfonamide
SMILESCCc1ncc(S(=O)(=O)NCc2ccc(CCl)cc2)[nH]1
InChIInChI=1S/C13H16ClN3O2S/c1-2-12-15-9-13(17-12)20(18,19)16-8-11-5-3-10(7-14)4-6-11/h3-6,9,16H,2,7-8H2,1H3,(H,15,17)
InChIKeyQKRUNNBVQNLBHK-UHFFFAOYSA-N
XLogP2.19
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-N-[[4-(hydroxymethyl)phenyl]methyl]-1H-imidazole-5-sulfonamide
CID 107232013
2-ethyl-N-[(2-ethylphenyl)methyl]-1H-imidazole-5-sulfonamide
CID 64693083
N-(3-chloro-2-methylpropyl)-2-ethyl-1H-imidazole-5-sulfonamide
CID 65036950
2-ethyl-N-(2-ethylsulfonylethyl)-1H-imidazole-5-sulfonamide
CID 114111971
N-(2-bromoethyl)-2-ethyl-1H-imidazole-5-sulfonamide
CID 114298250
N-(2-amino-2-methylpropyl)-2-ethyl-1H-imidazole-5-sulfonamide
CID 115303585
N-[(3-aminocyclobutyl)methyl]-2-ethyl-1H-imidazole-5-sulfonamide
CID 66005194
2-ethyl-N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-1H-imidazole-5-sulfonamide
CID 122556777
N-(2-bromo-3-ethylpentyl)-2-ethyl-1H-imidazole-5-sulfonamide
CID 106288635
N-(2-chloro-1-phenylethyl)-2-ethyl-1H-imidazole-5-sulfonamide
CID 65030918
2-ethyl-N-(3-ethylpentan-3-yl)-1H-imidazole-5-sulfonamide
CID 65042707
N-(2-cyclopropylpropyl)-2-ethyl-1H-imidazole-5-sulfonamide
CID 113476004

Frequently Asked Questions

What is the IUPAC name of N-[[4-(chloromethyl)phenyl]methyl]-2-ethyl-1H-imidazole-5-sulfonamide?
The IUPAC name of N-[[4-(chloromethyl)phenyl]methyl]-2-ethyl-1H-imidazole-5-sulfonamide (CID 107234053) is N-[[4-(chloromethyl)phenyl]methyl]-2-ethyl-1H-imidazole-5-sulfonamide.
What is the SMILES notation for N-[[4-(chloromethyl)phenyl]methyl]-2-ethyl-1H-imidazole-5-sulfonamide?
The canonical SMILES for N-[[4-(chloromethyl)phenyl]methyl]-2-ethyl-1H-imidazole-5-sulfonamide is CCc1ncc(S(=O)(=O)NCc2ccc(CCl)cc2)[nH]1.
What is the InChIKey of N-[[4-(chloromethyl)phenyl]methyl]-2-ethyl-1H-imidazole-5-sulfonamide?
The InChIKey is QKRUNNBVQNLBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2S/c1-2-12-15-9-13(17-12)20(18,19)16-8-11-5-3-10(7-14)4-6-11/h3-6,9,16H,2,7-8H2,1H3,(H,15,17).
What are the key properties of N-[[4-(chloromethyl)phenyl]methyl]-2-ethyl-1H-imidazole-5-sulfonamide?
N-[[4-(chloromethyl)phenyl]methyl]-2-ethyl-1H-imidazole-5-sulfonamide has a molecular weight of 313.81 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(chloromethyl)phenyl]methyl]-2-ethyl-1H-imidazole-5-sulfonamide is sourced from PubChem (CID 107234053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).