3-amino-N-(1H-imidazol-2-ylmethyl)-N,2,6-trimethylbenzenesulfonamide

C13H18N4O2S — CID 64511956

IUPAC3-amino-N-(1H-imidazol-2-ylmethyl)-N,2,6-trimethylbenzenesulfonamide
SMILESCc1ccc(N)c(C)c1S(=O)(=O)N(C)Cc1ncc[nH]1
InChIInChI=1S/C13H18N4O2S/c1-9-4-5-11(14)10(2)13(9)20(18,19)17(3)8-12-15-6-7-16-12/h4-7H,8,14H2,1-3H3,(H,15,16)
InChIKeyRIOBICWLYUOCNP-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.43
Rot. Bonds4

About 3-amino-N-(1H-imidazol-2-ylmethyl)-N,2,6-trimethylbenzenesulfonamide

3-amino-N-(1H-imidazol-2-ylmethyl)-N,2,6-trimethylbenzenesulfonamide (PubChem CID 64511956) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-amino-N-(1H-imidazol-2-ylmethyl)-N,2,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(1H-imidazol-2-ylmethyl)-N,2,6-trimethylbenzenesulfonamide
PubChem CID64511956
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name3-amino-N-(1H-imidazol-2-ylmethyl)-N,2,6-trimethylbenzenesulfonamide
SMILESCc1ccc(N)c(C)c1S(=O)(=O)N(C)Cc1ncc[nH]1
InChIInChI=1S/C13H18N4O2S/c1-9-4-5-11(14)10(2)13(9)20(18,19)17(3)8-12-15-6-7-16-12/h4-7H,8,14H2,1-3H3,(H,15,16)
InChIKeyRIOBICWLYUOCNP-UHFFFAOYSA-N
XLogP1.43
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1H-imidazol-2-ylmethyl)-N,2,6-trimethylbenzenesulfonamide?
The IUPAC name of 3-amino-N-(1H-imidazol-2-ylmethyl)-N,2,6-trimethylbenzenesulfonamide (CID 64511956) is 3-amino-N-(1H-imidazol-2-ylmethyl)-N,2,6-trimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(1H-imidazol-2-ylmethyl)-N,2,6-trimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-(1H-imidazol-2-ylmethyl)-N,2,6-trimethylbenzenesulfonamide is Cc1ccc(N)c(C)c1S(=O)(=O)N(C)Cc1ncc[nH]1.
What is the InChIKey of 3-amino-N-(1H-imidazol-2-ylmethyl)-N,2,6-trimethylbenzenesulfonamide?
The InChIKey is RIOBICWLYUOCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-9-4-5-11(14)10(2)13(9)20(18,19)17(3)8-12-15-6-7-16-12/h4-7H,8,14H2,1-3H3,(H,15,16).
What are the key properties of 3-amino-N-(1H-imidazol-2-ylmethyl)-N,2,6-trimethylbenzenesulfonamide?
3-amino-N-(1H-imidazol-2-ylmethyl)-N,2,6-trimethylbenzenesulfonamide has a molecular weight of 294.38 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1H-imidazol-2-ylmethyl)-N,2,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 64511956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).