3-amino-N-(1H-imidazol-2-ylmethyl)-5-methylbenzenesulfonamide

C11H14N4O2S — CID 64519368

IUPAC3-amino-N-(1H-imidazol-2-ylmethyl)-5-methylbenzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)NCc2ncc[nH]2)c1
InChIInChI=1S/C11H14N4O2S/c1-8-4-9(12)6-10(5-8)18(16,17)15-7-11-13-2-3-14-11/h2-6,15H,7,12H2,1H3,(H,13,14)
InChIKeyCSHQQLAMULMAAU-UHFFFAOYSA-N
MW266.33 g/mol
LogP0.78
Rot. Bonds4

About 3-amino-N-(1H-imidazol-2-ylmethyl)-5-methylbenzenesulfonamide

3-amino-N-(1H-imidazol-2-ylmethyl)-5-methylbenzenesulfonamide (PubChem CID 64519368) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is 3-amino-N-(1H-imidazol-2-ylmethyl)-5-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(1H-imidazol-2-ylmethyl)-5-methylbenzenesulfonamide
PubChem CID64519368
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC Name3-amino-N-(1H-imidazol-2-ylmethyl)-5-methylbenzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)NCc2ncc[nH]2)c1
InChIInChI=1S/C11H14N4O2S/c1-8-4-9(12)6-10(5-8)18(16,17)15-7-11-13-2-3-14-11/h2-6,15H,7,12H2,1H3,(H,13,14)
InChIKeyCSHQQLAMULMAAU-UHFFFAOYSA-N
XLogP0.78
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 50.78
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

2-amino-N-(1H-imidazol-2-ylmethyl)pyrimidine-5-sulfonamide
CID 64525554
4-amino-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
CID 64518015
3-amino-5-chloro-N-(1H-imidazol-2-ylmethyl)-4-methylbenzenesulfonamide
CID 64518020
3-amino-N-(1H-imidazol-2-ylmethyl)-N,5-dimethylbenzenesulfonamide
CID 64512154
3-chloro-N-(1H-imidazol-2-ylmethyl)-4-methyl-5-nitrobenzenesulfonamide
CID 64529928
N-(1H-imidazol-2-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 64531322
3-amino-5-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 43255674
3-bromo-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
CID 64531330
4-acetyl-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
CID 64529323
N-(1H-imidazol-2-ylmethyl)-2,5-dimethylthiophene-3-sulfonamide
CID 64531136
5,6-dichloro-N-(1H-imidazol-2-ylmethyl)pyridine-3-sulfonamide
CID 64606709
6-hydrazinyl-N-(1H-imidazol-2-ylmethyl)pyridine-3-sulfonamide
CID 64531399

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1H-imidazol-2-ylmethyl)-5-methylbenzenesulfonamide?
The IUPAC name of 3-amino-N-(1H-imidazol-2-ylmethyl)-5-methylbenzenesulfonamide (CID 64519368) is 3-amino-N-(1H-imidazol-2-ylmethyl)-5-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(1H-imidazol-2-ylmethyl)-5-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-(1H-imidazol-2-ylmethyl)-5-methylbenzenesulfonamide is Cc1cc(N)cc(S(=O)(=O)NCc2ncc[nH]2)c1.
What is the InChIKey of 3-amino-N-(1H-imidazol-2-ylmethyl)-5-methylbenzenesulfonamide?
The InChIKey is CSHQQLAMULMAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c1-8-4-9(12)6-10(5-8)18(16,17)15-7-11-13-2-3-14-11/h2-6,15H,7,12H2,1H3,(H,13,14).
What are the key properties of 3-amino-N-(1H-imidazol-2-ylmethyl)-5-methylbenzenesulfonamide?
3-amino-N-(1H-imidazol-2-ylmethyl)-5-methylbenzenesulfonamide has a molecular weight of 266.33 g/mol, XLogP of 0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1H-imidazol-2-ylmethyl)-5-methylbenzenesulfonamide is sourced from PubChem (CID 64519368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).