3-amino-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylbenzenesulfonamide

C12H16N4O2S — CID 65230879

IUPAC3-amino-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylbenzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)NCCc2cnc[nH]2)c1
InChIInChI=1S/C12H16N4O2S/c1-9-4-10(13)6-12(5-9)19(17,18)16-3-2-11-7-14-8-15-11/h4-8,16H,2-3,13H2,1H3,(H,14,15)
InChIKeyIUISOESBYWOISN-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.82
Rot. Bonds5

About 3-amino-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylbenzenesulfonamide

3-amino-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylbenzenesulfonamide (PubChem CID 65230879) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-amino-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylbenzenesulfonamide
PubChem CID65230879
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name3-amino-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylbenzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)NCCc2cnc[nH]2)c1
InChIInChI=1S/C12H16N4O2S/c1-9-4-10(13)6-12(5-9)19(17,18)16-3-2-11-7-14-8-15-11/h4-8,16H,2-3,13H2,1H3,(H,14,15)
InChIKeyIUISOESBYWOISN-UHFFFAOYSA-N
XLogP0.82
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-ethoxy-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide
CID 65231475
3-amino-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2,6-dimethylbenzenesulfonamide
CID 107325891
3-N-[2-(1H-imidazol-5-yl)ethyl]benzene-1,3-disulfonamide
CID 65231464
4-(aminomethyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide
CID 65231853
4-hydrazinyl-N-[2-(1H-imidazol-5-yl)ethyl]-2,6-dimethylbenzenesulfonamide
CID 107328062
3-amino-N-[2-(methanesulfonamido)ethyl]-5-methylbenzenesulfonamide
CID 43545886
N-[2-(1H-imidazol-5-yl)ethyl]-1H-pyrazole-4-sulfonamide
CID 65231374
3-amino-5-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 43255883
5-[2-(1H-imidazol-5-yl)ethylsulfamoyl]-2-methoxybenzamide
CID 146024582
3-amino-5-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide
CID 106413692
4-[2-(1H-imidazol-5-yl)ethylsulfamoyl]benzamide
CID 65231463
3-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide
CID 65231599

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylbenzenesulfonamide?
The IUPAC name of 3-amino-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylbenzenesulfonamide (CID 65230879) is 3-amino-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylbenzenesulfonamide is Cc1cc(N)cc(S(=O)(=O)NCCc2cnc[nH]2)c1.
What is the InChIKey of 3-amino-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylbenzenesulfonamide?
The InChIKey is IUISOESBYWOISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-9-4-10(13)6-12(5-9)19(17,18)16-3-2-11-7-14-8-15-11/h4-8,16H,2-3,13H2,1H3,(H,14,15).
What are the key properties of 3-amino-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylbenzenesulfonamide?
3-amino-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylbenzenesulfonamide has a molecular weight of 280.35 g/mol, XLogP of 0.82, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylbenzenesulfonamide is sourced from PubChem (CID 65230879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).