2-methyl-3-[(3-methylimidazol-4-yl)methylamino]benzenesulfonamide

C12H16N4O2S — CID 66117075

IUPAC2-methyl-3-[(3-methylimidazol-4-yl)methylamino]benzenesulfonamide
SMILESCc1c(NCc2cncn2C)cccc1S(N)(=O)=O
InChIInChI=1S/C12H16N4O2S/c1-9-11(4-3-5-12(9)19(13,17)18)15-7-10-6-14-8-16(10)2/h3-6,8,15H,7H2,1-2H3,(H2,13,17,18)
InChIKeyZUMBNEZBOXZGBX-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.99
Rot. Bonds4

About 2-methyl-3-[(3-methylimidazol-4-yl)methylamino]benzenesulfonamide

2-methyl-3-[(3-methylimidazol-4-yl)methylamino]benzenesulfonamide (PubChem CID 66117075) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-methyl-3-[(3-methylimidazol-4-yl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-3-[(3-methylimidazol-4-yl)methylamino]benzenesulfonamide
PubChem CID66117075
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name2-methyl-3-[(3-methylimidazol-4-yl)methylamino]benzenesulfonamide
SMILESCc1c(NCc2cncn2C)cccc1S(N)(=O)=O
InChIInChI=1S/C12H16N4O2S/c1-9-11(4-3-5-12(9)19(13,17)18)15-7-10-6-14-8-16(10)2/h3-6,8,15H,7H2,1-2H3,(H2,13,17,18)
InChIKeyZUMBNEZBOXZGBX-UHFFFAOYSA-N
XLogP0.99
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(3-methylimidazol-4-yl)methylamino]benzenesulfonamide?
The IUPAC name of 2-methyl-3-[(3-methylimidazol-4-yl)methylamino]benzenesulfonamide (CID 66117075) is 2-methyl-3-[(3-methylimidazol-4-yl)methylamino]benzenesulfonamide.
What is the SMILES notation for 2-methyl-3-[(3-methylimidazol-4-yl)methylamino]benzenesulfonamide?
The canonical SMILES for 2-methyl-3-[(3-methylimidazol-4-yl)methylamino]benzenesulfonamide is Cc1c(NCc2cncn2C)cccc1S(N)(=O)=O.
What is the InChIKey of 2-methyl-3-[(3-methylimidazol-4-yl)methylamino]benzenesulfonamide?
The InChIKey is ZUMBNEZBOXZGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-9-11(4-3-5-12(9)19(13,17)18)15-7-10-6-14-8-16(10)2/h3-6,8,15H,7H2,1-2H3,(H2,13,17,18).
What are the key properties of 2-methyl-3-[(3-methylimidazol-4-yl)methylamino]benzenesulfonamide?
2-methyl-3-[(3-methylimidazol-4-yl)methylamino]benzenesulfonamide has a molecular weight of 280.35 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(3-methylimidazol-4-yl)methylamino]benzenesulfonamide is sourced from PubChem (CID 66117075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).