2-amino-N-methyl-4-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide

C12H17N5O2S — CID 80646018

IUPAC2-amino-N-methyl-4-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCc2nccn2C)cc1N
InChIInChI=1S/C12H17N5O2S/c1-14-20(18,19)11-4-3-9(7-10(11)13)16-8-12-15-5-6-17(12)2/h3-7,14,16H,8,13H2,1-2H3
InChIKeyUYFXNJCARNETLT-UHFFFAOYSA-N
MW295.37 g/mol
LogP0.52
Rot. Bonds5

About 2-amino-N-methyl-4-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide

2-amino-N-methyl-4-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide (PubChem CID 80646018) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is 2-amino-N-methyl-4-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-methyl-4-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide
PubChem CID80646018
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Name2-amino-N-methyl-4-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCc2nccn2C)cc1N
InChIInChI=1S/C12H17N5O2S/c1-14-20(18,19)11-4-3-9(7-10(11)13)16-8-12-15-5-6-17(12)2/h3-7,14,16H,8,13H2,1-2H3
InChIKeyUYFXNJCARNETLT-UHFFFAOYSA-N
XLogP0.52
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-methyl-4-[2-(1-methylimidazol-2-yl)ethylamino]benzenesulfonamide
CID 80642729
3-amino-N-methyl-4-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide
CID 63293527
2-ethoxy-4-N-[(1-methylimidazol-2-yl)methyl]benzene-1,4-diamine
CID 63678191
2-amino-N-methyl-4-(pyridin-3-ylmethylamino)benzenesulfonamide
CID 80645584
2-amino-N-methyl-4-(2H-tetrazol-5-ylmethylamino)benzenesulfonamide
CID 80646512
2-amino-4-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide
CID 61214867
2-methyl-N-[4-[(1-methylimidazol-2-yl)methylamino]phenyl]propanamide
CID 60690893
4-[(1-methylimidazol-2-yl)methylamino]-N-propylbenzenesulfonamide
CID 63295569
2-amino-N-methyl-4-(1H-pyrazol-4-ylmethylamino)benzenesulfonamide
CID 80645593
4-[(1-methylimidazol-2-yl)methylamino]phenol
CID 62351704
4-chloro-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 43087975
2-amino-N-methyl-4-(2-sulfamoylethylamino)benzenesulfonamide
CID 80645656

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-methyl-4-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide?
The IUPAC name of 2-amino-N-methyl-4-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide (CID 80646018) is 2-amino-N-methyl-4-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide.
What is the SMILES notation for 2-amino-N-methyl-4-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide?
The canonical SMILES for 2-amino-N-methyl-4-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide is CNS(=O)(=O)c1ccc(NCc2nccn2C)cc1N.
What is the InChIKey of 2-amino-N-methyl-4-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide?
The InChIKey is UYFXNJCARNETLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-14-20(18,19)11-4-3-9(7-10(11)13)16-8-12-15-5-6-17(12)2/h3-7,14,16H,8,13H2,1-2H3.
What are the key properties of 2-amino-N-methyl-4-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide?
2-amino-N-methyl-4-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide has a molecular weight of 295.37 g/mol, XLogP of 0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-methyl-4-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide is sourced from PubChem (CID 80646018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).