N-[(2-aminophenyl)methyl]-1-ethylimidazole-4-sulfonamide

C12H16N4O2S — CID 79372923

IUPACN-[(2-aminophenyl)methyl]-1-ethylimidazole-4-sulfonamide
SMILESCCn1cnc(S(=O)(=O)NCc2ccccc2N)c1
InChIInChI=1S/C12H16N4O2S/c1-2-16-8-12(14-9-16)19(17,18)15-7-10-5-3-4-6-11(10)13/h3-6,8-9,15H,2,7,13H2,1H3
InChIKeyQEYYTBGJCLZYMD-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.96
Rot. Bonds5

About N-[(2-aminophenyl)methyl]-1-ethylimidazole-4-sulfonamide

N-[(2-aminophenyl)methyl]-1-ethylimidazole-4-sulfonamide (PubChem CID 79372923) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is N-[(2-aminophenyl)methyl]-1-ethylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(2-aminophenyl)methyl]-1-ethylimidazole-4-sulfonamide
PubChem CID79372923
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC NameN-[(2-aminophenyl)methyl]-1-ethylimidazole-4-sulfonamide
SMILESCCn1cnc(S(=O)(=O)NCc2ccccc2N)c1
InChIInChI=1S/C12H16N4O2S/c1-2-16-8-12(14-9-16)19(17,18)15-7-10-5-3-4-6-11(10)13/h3-6,8-9,15H,2,7,13H2,1H3
InChIKeyQEYYTBGJCLZYMD-UHFFFAOYSA-N
XLogP0.96
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(aminomethyl)phenyl]methyl]-1-ethylimidazole-4-sulfonamide
CID 79373528
1-ethyl-N-phenacylimidazole-4-sulfonamide
CID 79373290
1-ethyl-N-(2-hydroxy-2-phenylethyl)imidazole-4-sulfonamide
CID 79373825
N-(2-aminophenyl)-N,1-diethylimidazole-4-sulfonamide
CID 79373182
N-[(3-cyanophenyl)methyl]-1-ethylimidazole-4-sulfonamide
CID 79372852
N-(5-aminopentyl)-1-ethylimidazole-4-sulfonamide
CID 79373974
N-(3-chlorobutyl)-1-ethylimidazole-4-sulfonamide
CID 79373407
N-(4-chlorobutyl)-1-ethylimidazole-4-sulfonamide
CID 106846497
3-[(1-ethylimidazol-4-yl)sulfonylamino]propanoic acid
CID 79373798
N-(4-amino-3-chlorophenyl)-1-ethylimidazole-4-sulfonamide
CID 79372959
1-ethyl-N-pent-3-ynylimidazole-4-sulfonamide
CID 116645236
N-(2-amino-5-methoxyphenyl)-1-ethylimidazole-4-sulfonamide
CID 79372788

Frequently Asked Questions

What is the IUPAC name of N-[(2-aminophenyl)methyl]-1-ethylimidazole-4-sulfonamide?
The IUPAC name of N-[(2-aminophenyl)methyl]-1-ethylimidazole-4-sulfonamide (CID 79372923) is N-[(2-aminophenyl)methyl]-1-ethylimidazole-4-sulfonamide.
What is the SMILES notation for N-[(2-aminophenyl)methyl]-1-ethylimidazole-4-sulfonamide?
The canonical SMILES for N-[(2-aminophenyl)methyl]-1-ethylimidazole-4-sulfonamide is CCn1cnc(S(=O)(=O)NCc2ccccc2N)c1.
What is the InChIKey of N-[(2-aminophenyl)methyl]-1-ethylimidazole-4-sulfonamide?
The InChIKey is QEYYTBGJCLZYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-2-16-8-12(14-9-16)19(17,18)15-7-10-5-3-4-6-11(10)13/h3-6,8-9,15H,2,7,13H2,1H3.
What are the key properties of N-[(2-aminophenyl)methyl]-1-ethylimidazole-4-sulfonamide?
N-[(2-aminophenyl)methyl]-1-ethylimidazole-4-sulfonamide has a molecular weight of 280.35 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-aminophenyl)methyl]-1-ethylimidazole-4-sulfonamide is sourced from PubChem (CID 79372923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).