3-amino-N-(2-imidazol-1-ylethyl)-4-methoxybenzenesulfonamide

C12H16N4O3S — CID 61325505

IUPAC3-amino-N-(2-imidazol-1-ylethyl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCn2ccnc2)cc1N
InChIInChI=1S/C12H16N4O3S/c1-19-12-3-2-10(8-11(12)13)20(17,18)15-5-7-16-6-4-14-9-16/h2-4,6,8-9,15H,5,7,13H2,1H3
InChIKeyFMKNJAPAAIGCDY-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.45
Rot. Bonds6

About 3-amino-N-(2-imidazol-1-ylethyl)-4-methoxybenzenesulfonamide

3-amino-N-(2-imidazol-1-ylethyl)-4-methoxybenzenesulfonamide (PubChem CID 61325505) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 3-amino-N-(2-imidazol-1-ylethyl)-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(2-imidazol-1-ylethyl)-4-methoxybenzenesulfonamide
PubChem CID61325505
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name3-amino-N-(2-imidazol-1-ylethyl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCn2ccnc2)cc1N
InChIInChI=1S/C12H16N4O3S/c1-19-12-3-2-10(8-11(12)13)20(17,18)15-5-7-16-6-4-14-9-16/h2-4,6,8-9,15H,5,7,13H2,1H3
InChIKeyFMKNJAPAAIGCDY-UHFFFAOYSA-N
XLogP0.45
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(2-imidazol-1-ylethyl)-4-methoxybenzenesulfonamide
CID 37498541
4-fluoro-N-(2-imidazol-1-ylethyl)-3-methoxybenzenesulfonamide
CID 86818502
3-amino-4-hydroxy-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 61324481
4-amino-N-(2-imidazol-1-ylethyl)-2-methoxybenzenesulfonamide
CID 61325918
4-amino-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 61324479
3-(aminomethyl)-4-ethyl-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 106018089
2-fluoro-N-(2-imidazol-1-ylethyl)-4,5-dimethoxybenzenesulfonamide
CID 35309403
4-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-methoxybenzenesulfonamide
CID 81440827
N-(4-imidazol-1-ylbutyl)-3,4-dimethylbenzenesulfonamide
CID 110446607
3-(aminomethyl)-4-chloro-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 106018159
N-(6-imidazol-1-ylhexyl)-3,4-dimethylbenzenesulfonamide
CID 110446613
4-fluoro-N-(2-imidazol-1-ylethyl)-3-(methylaminomethyl)benzenesulfonamide
CID 106018108

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-imidazol-1-ylethyl)-4-methoxybenzenesulfonamide?
The IUPAC name of 3-amino-N-(2-imidazol-1-ylethyl)-4-methoxybenzenesulfonamide (CID 61325505) is 3-amino-N-(2-imidazol-1-ylethyl)-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(2-imidazol-1-ylethyl)-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-amino-N-(2-imidazol-1-ylethyl)-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCCn2ccnc2)cc1N.
What is the InChIKey of 3-amino-N-(2-imidazol-1-ylethyl)-4-methoxybenzenesulfonamide?
The InChIKey is FMKNJAPAAIGCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-19-12-3-2-10(8-11(12)13)20(17,18)15-5-7-16-6-4-14-9-16/h2-4,6,8-9,15H,5,7,13H2,1H3.
What are the key properties of 3-amino-N-(2-imidazol-1-ylethyl)-4-methoxybenzenesulfonamide?
3-amino-N-(2-imidazol-1-ylethyl)-4-methoxybenzenesulfonamide has a molecular weight of 296.35 g/mol, XLogP of 0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-imidazol-1-ylethyl)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 61325505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).